REMARK 3

Overview

REMARK 3 presents information on refinement program(s) used and related statistics. For non-diffraction studies, REMARK 3 is used to describe any refinement done, but its format is mostly free text.

Details

The format of this remark changes with the evolution of refinement software.  Selected representative templates or examples are provided here.


Refinement using X-PLOR

Template/example

REMARK   3
REMARK   3 REFINEMENT.
REMARK   3   PROGRAM     : X-PLOR 3.851
REMARK   3   AUTHORS     : BRUNGER
REMARK   3
REMARK   3  DATA USED IN REFINEMENT.
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 2.47
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 34.50
REMARK   3   DATA CUTOFF            (SIGMA(F)) : 0.000
REMARK   3   DATA CUTOFF HIGH         (ABS(F)) : NULL
REMARK   3   DATA CUTOFF LOW          (ABS(F)) : NULL
REMARK   3   COMPLETENESS (WORKING+TEST)   (%) : NULL
REMARK   3   NUMBER OF REFLECTIONS             : 28372
REMARK   3
REMARK   3  FIT TO DATA USED IN REFINEMENT.
REMARK   3   CROSS-VALIDATION METHOD          : THROUGHOUT
REMARK   3   FREE R VALUE TEST SET SELECTION  : RANDOM
REMARK   3   R VALUE            (WORKING SET) : 0.174
REMARK   3   FREE R VALUE                     : 0.244
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : NULL
REMARK   3   FREE R VALUE TEST SET COUNT      : 2819
REMARK   3   ESTIMATED ERROR OF FREE R VALUE  : NULL
REMARK   3
REMARK   3  FIT IN THE HIGHEST RESOLUTION BIN.
REMARK   3   TOTAL NUMBER OF BINS USED           : NULL
REMARK   3   BIN RESOLUTION RANGE HIGH       (A) : NULL
REMARK   3   BIN RESOLUTION RANGE LOW        (A) : NULL
REMARK   3   BIN COMPLETENESS (WORKING+TEST) (%) : NULL
REMARK   3   REFLECTIONS IN BIN    (WORKING SET) : NULL
REMARK   3   BIN R VALUE           (WORKING SET) : NULL
REMARK   3   BIN FREE R VALUE                    : NULL
REMARK   3   BIN FREE R VALUE TEST SET SIZE  (%) : NULL
REMARK   3   BIN FREE R VALUE TEST SET COUNT     : NULL
REMARK   3   ESTIMATED ERROR OF BIN FREE R VALUE : NULL
REMARK   3
REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.
REMARK   3   PROTEIN ATOMS            : 5711
REMARK   3   NUCLEIC ACID ATOMS       : 0
REMARK   3   HETEROGEN ATOMS          : 0
REMARK   3   SOLVENT ATOMS            : 132
REMARK   3
REMARK   3  B VALUES.
REMARK   3   FROM WILSON PLOT           (A**2) : 31.94
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 27.18
REMARK   3   OVERALL ANISOTROPIC B VALUE.
REMARK   3    B11 (A**2) : NULL
REMARK   3    B22 (A**2) : NULL
REMARK   3    B33 (A**2) : NULL
REMARK   3    B12 (A**2) : NULL
REMARK   3    B13 (A**2) : NULL
REMARK   3    B23 (A**2) : NULL
REMARK   3
REMARK   3  ESTIMATED COORDINATE ERROR.
REMARK   3   ESD FROM LUZZATI PLOT        (A) : 0.24
REMARK   3   ESD FROM SIGMAA              (A) : 0.25
REMARK   3   LOW RESOLUTION CUTOFF        (A) : NULL
REMARK   3
REMARK   3  CROSS-VALIDATED ESTIMATED COORDINATE ERROR.
REMARK   3   ESD FROM C-V LUZZATI PLOT    (A) : NULL
REMARK   3   ESD FROM C-V SIGMAA          (A) : NULL
REMARK   3
REMARK   3  RMS DEVIATIONS FROM IDEAL VALUES.
REMARK   3   BOND LENGTHS                 (A) : 0.006
REMARK   3   BOND ANGLES            (DEGREES) : 1.18
REMARK   3   DIHEDRAL ANGLES        (DEGREES) : 27.95
REMARK   3   IMPROPER ANGLES        (DEGREES) : NULL
REMARK   3
REMARK   3  ISOTROPIC THERMAL MODEL : GROUPED ISOTROPIC B-FACTORS, 2 B-
REMARK   3                            VALUES/RESIDUE
REMARK   3
REMARK   3  ISOTROPIC THERMAL FACTOR RESTRAINTS.    RMS    SIGMA
REMARK   3   MAIN-CHAIN BOND              (A**2) : NULL  ; NULL
REMARK   3   MAIN-CHAIN ANGLE             (A**2) : NULL  ; NULL
REMARK   3   SIDE-CHAIN BOND              (A**2) : NULL  ; NULL
REMARK   3   SIDE-CHAIN ANGLE             (A**2) : NULL  ; NULL
REMARK   3
REMARK   3  NCS MODEL : NULL
REMARK   3
REMARK   3  NCS RESTRAINTS.                         RMS   SIGMA/WEIGHT
REMARK   3   GROUP  1  POSITIONAL            (A) : NULL  ; NULL
REMARK   3   GROUP  1  B-FACTOR           (A**2) : NULL  ; NULL
REMARK   3
REMARK   3  PARAMETER FILE  1  : NULL
REMARK   3  TOPOLOGY FILE  1   : NULL
REMARK   3
REMARK   3  OTHER REFINEMENT REMARKS: NULL  


Refinement using CNS

Template/example

REMARK   3
REMARK   3 REFINEMENT.
REMARK   3   PROGRAM     : CNS 1.2
REMARK   3   AUTHORS     : BRUNGER,ADAMS,CLORE,DELANO,GROS,GROSSE-
REMARK   3               : KUNSTLEVE,JIANG,KUSZEWSKI,NILGES, PANNU,
REMARK   3               : READ,RICE,SIMONSON,WARREN
REMARK   3
REMARK   3  REFINEMENT TARGET : ENGH & HUBER
REMARK   3
REMARK   3  DATA USED IN REFINEMENT.
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 2.20
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 19.87
REMARK   3   DATA CUTOFF            (SIGMA(F)) : 2.0
REMARK   3   DATA CUTOFF HIGH         (ABS(F)) : 89190.68
REMARK   3   DATA CUTOFF LOW          (ABS(F)) : 0.0000
REMARK   3   COMPLETENESS (WORKING+TEST)   (%) : 91.1
REMARK   3   NUMBER OF REFLECTIONS             : 32745
REMARK   3
REMARK   3  FIT TO DATA USED IN REFINEMENT.
REMARK   3   CROSS-VALIDATION METHOD          : THROUGHOUT
REMARK   3   FREE R VALUE TEST SET SELECTION  : RANDOM
REMARK   3   R VALUE            (WORKING SET) : 0.203
REMARK   3   FREE R VALUE                     : 0.237
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 5.0
REMARK   3   FREE R VALUE TEST SET COUNT      : 1633
REMARK   3   ESTIMATED ERROR OF FREE R VALUE  : 0.006
REMARK   3
REMARK   3  FIT IN THE HIGHEST RESOLUTION BIN.
REMARK   3   TOTAL NUMBER OF BINS USED           : 6
REMARK   3   BIN RESOLUTION RANGE HIGH       (A) : 2.00
REMARK   3   BIN RESOLUTION RANGE LOW        (A) : 2.13
REMARK   3   BIN COMPLETENESS (WORKING+TEST) (%) : NULL
REMARK   3   REFLECTIONS IN BIN    (WORKING SET) : 0
REMARK   3   BIN R VALUE           (WORKING SET) : 0.237
REMARK   3   FREE R VALUE                     : NULL
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : NULL
REMARK   3   FREE R VALUE TEST SET COUNT      : NULL
REMARK   3   ESTIMATED ERROR OF FREE R VALUE  : NULL
REMARK   3
REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.
REMARK   3   PROTEIN ATOMS            : 2172
REMARK   3   NUCLEIC ACID ATOMS       : 0
REMARK   3   HETEROGEN ATOMS          : 0
REMARK   3   SOLVENT ATOMS            : 127
REMARK   3
REMARK   3  B VALUES.
REMARK   3   FROM WILSON PLOT           (A**2) : 11.20
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 25.20
REMARK   3   OVERALL ANISOTROPIC B VALUE.
REMARK   3    B11 (A**2) : 2.38000
REMARK   3    B22 (A**2) : 2.38000
REMARK   3    B33 (A**2) : -4.76000
REMARK   3    B12 (A**2) : 0.00000
REMARK   3    B13 (A**2) : 0.00000
REMARK   3    B23 (A**2) : 0.00000
REMARK   3
REMARK   3  ESTIMATED COORDINATE ERROR.
REMARK   3   ESD FROM LUZZATI PLOT        (A) : 0.22
REMARK   3   ESD FROM SIGMAA              (A) : 0.07
REMARK   3   LOW RESOLUTION CUTOFF        (A) : 5.00
REMARK   3
REMARK   3  CROSS-VALIDATED ESTIMATED COORDINATE ERROR.
REMARK   3   ESD FROM C-V LUZZATI PLOT    (A) : 0.26
REMARK   3   ESD FROM C-V SIGMAA          (A) : 0.18
REMARK   3
REMARK   3  RMS DEVIATIONS FROM IDEAL VALUES.
REMARK   3   BOND LENGTHS                 (A) : 0.006
REMARK   3   BOND ANGLES            (DEGREES) : 1.30
REMARK   3   DIHEDRAL ANGLES        (DEGREES) : 24.30
REMARK   3   IMPROPER ANGLES        (DEGREES) : 0.82
REMARK   3
REMARK   3  ISOTROPIC THERMAL MODEL : RESTRAINED
REMARK   3
REMARK   3  ISOTROPIC THERMAL FACTOR RESTRAINTS.    RMS    SIGMA
REMARK   3   MAIN-CHAIN BOND              (A**2) : NULL  ; NULL
REMARK   3   MAIN-CHAIN ANGLE             (A**2) : NULL  ; NULL
REMARK   3   SIDE-CHAIN BOND              (A**2) : NULL  ; NULL
REMARK   3   SIDE-CHAIN ANGLE             (A**2) : NULL  ; NULL
REMARK   3
REMARK   3  BULK SOLVENT MODELING.
REMARK   3   METHOD USED : FLAT MODEL
REMARK   3   KSOL        : 0.45
REMARK   3   BSOL        : 64.83
REMARK   3
REMARK   3  NCS MODEL : NULL
REMARK   3
REMARK   3  NCS RESTRAINTS.                         RMS   SIGMA/WEIGHT
REMARK   3   GROUP  1  POSITIONAL            (A) : NULL  ; NULL
REMARK   3   GROUP  1  B-FACTOR           (A**2) : NULL  ; NULL
REMARK   3
REMARK   3  PARAMETER FILE  1  : PROTEIN_REP.PARAM
REMARK   3  PARAMETER FILE  2  : WATER_REP.PARAM
REMARK   3  PARAMETER FILE  3  : ION.PARAM
REMARK   3  PARAMETER FILE  4  : NULL
REMARK   3  TOPOLOGY FILE  1   : PROTEIN.TOP
REMARK   3  TOPOLOGY FILE  2   : WATER.TOP
REMARK   3  TOPOLOGY FILE  3   : ION.TOP
REMARK   3  TOPOLOGY FILE  4   : NULL
REMARK   3
REMARK   3  OTHER REFINEMENT REMARKS: BULK SOLVENT MODEL USED 


Refinement using CNX

Template/example

REMARK   3                                                                      
REMARK   3 REFINEMENT.
REMARK   3   PROGRAM     : CNX
REMARK   3   AUTHORS     : BRUNGER,ADAMS,CLORE,DELANO,GROS,GROSSE-
REMARK   3               : KUNSTLEVE,JIANG,KUSZEWSKI,NILGES, PANNU,
REMARK   3               : READ,RICE,SIMONSON,WARREN
REMARK   3
REMARK   3  DATA USED IN REFINEMENT.
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 3.00
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 50.00
REMARK   3   DATA CUTOFF            (SIGMA(F)) : 0.000
REMARK   3   DATA CUTOFF HIGH         (ABS(F)) : 1000.000
REMARK   3   DATA CUTOFF LOW          (ABS(F)) : 0.0000
REMARK   3   COMPLETENESS (WORKING+TEST)   (%) : 94.0
REMARK   3   NUMBER OF REFLECTIONS             : 20693
REMARK   3
REMARK   3  FIT TO DATA USED IN REFINEMENT.
REMARK   3   CROSS-VALIDATION METHOD          : NULL
REMARK   3   FREE R VALUE TEST SET SELECTION  : NULL
REMARK   3   R VALUE     (WORKING + TEST SET) : NULL
REMARK   3   R VALUE            (WORKING SET) : 0.219
REMARK   3   FREE R VALUE                     : 0.319
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 7.500
REMARK   3   FREE R VALUE TEST SET COUNT      : 1643
REMARK   3   ESTIMATED ERROR OF FREE R VALUE  : NULL
REMARK   3
REMARK   3  FIT/AGREEMENT OF MODEL WITH ALL DATA.
REMARK   3   R VALUE     (WORKING + TEST SET, NO CUTOFF) : NULL
REMARK   3   R VALUE            (WORKING SET, NO CUTOFF) : NULL
REMARK   3   FREE R VALUE                    (NO CUTOFF) : NULL
REMARK   3   FREE R VALUE TEST SET SIZE   (%, NO CUTOFF) : NULL
REMARK   3   FREE R VALUE TEST SET COUNT     (NO CUTOFF) : NULL
REMARK   3   ESTIMATED ERROR OF FREE R VALUE (NO CUTOFF) : NULL
REMARK   3   TOTAL NUMBER OF REFLECTIONS     (NO CUTOFF) : 20693
REMARK   3
REMARK   3  FIT IN THE HIGHEST RESOLUTION BIN.
REMARK   3   TOTAL NUMBER OF BINS USED           : NULL
REMARK   3   BIN RESOLUTION RANGE HIGH       (A) : NULL
REMARK   3   BIN RESOLUTION RANGE LOW        (A) : NULL
REMARK   3   BIN COMPLETENESS (WORKING+TEST) (%) : NULL
REMARK   3   REFLECTIONS IN BIN    (WORKING SET) : NULL
REMARK   3   BIN R VALUE           (WORKING SET) : NULL
REMARK   3   BIN FREE R VALUE                    : NULL
REMARK   3   BIN FREE R VALUE TEST SET SIZE  (%) : NULL
REMARK   3   BIN FREE R VALUE TEST SET COUNT     : NULL
REMARK   3   ESTIMATED ERROR OF BIN FREE R VALUE : NULL
REMARK   3
REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.
REMARK   3   PROTEIN ATOMS            : 7895
REMARK   3   NUCLEIC ACID ATOMS       : 0
REMARK   3   HETEROGEN ATOMS          : 276
REMARK   3   SOLVENT ATOMS            : 0
REMARK   3
REMARK   3  B VALUES.
REMARK   3   FROM WILSON PLOT           (A**2) : NULL
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 43.13
REMARK   3   OVERALL ANISOTROPIC B VALUE.
REMARK   3    B11 (A**2) : -6.46200
REMARK   3    B22 (A**2) : 0.93900
REMARK   3    B33 (A**2) : 5.52300
REMARK   3    B12 (A**2) : 0.00000
REMARK   3    B13 (A**2) : 0.00000
REMARK   3    B23 (A**2) : 0.00000
REMARK   3
REMARK   3  ESTIMATED COORDINATE ERROR.
REMARK   3   ESD FROM LUZZATI PLOT        (A) : NULL
REMARK   3   ESD FROM SIGMAA              (A) : NULL
REMARK   3   LOW RESOLUTION CUTOFF        (A) : NULL
REMARK   3
REMARK   3  CROSS-VALIDATED ESTIMATED COORDINATE ERROR.
REMARK   3   ESD FROM C-V LUZZATI PLOT    (A) : NULL
REMARK   3   ESD FROM C-V SIGMAA          (A) : NULL
REMARK   3
REMARK   3  RMS DEVIATIONS FROM IDEAL VALUES.
REMARK   3   BOND LENGTHS                 (A) : 0.010
REMARK   3   BOND ANGLES            (DEGREES) : 1.85
REMARK   3   DIHEDRAL ANGLES        (DEGREES) : NULL
REMARK   3   IMPROPER ANGLES        (DEGREES) : NULL
REMARK   3
REMARK   3  ISOTROPIC THERMAL MODEL : NULL
REMARK   3
REMARK   3  ISOTROPIC THERMAL FACTOR RESTRAINTS.    RMS    SIGMA
REMARK   3   MAIN-CHAIN BOND              (A**2) : 1.284 ; 1.500
REMARK   3   MAIN-CHAIN ANGLE             (A**2) : 2.239 ; 2.000
REMARK   3   SIDE-CHAIN BOND              (A**2) : 1.709 ; 2.000
REMARK   3   SIDE-CHAIN ANGLE             (A**2) : 2.698 ; 2.500
REMARK   3
REMARK   3  BULK SOLVENT MODELING.
REMARK   3   METHOD USED : NULL
REMARK   3   KSOL        : NULL
REMARK   3   BSOL        : NULL
REMARK   3
REMARK   3  NCS MODEL : NULL
REMARK   3
REMARK   3  PARAMETER FILE  1  : PROTEIN_REP.PARAM
REMARK   3  PARAMETER FILE  2  : DNA-RNA_REP.PARAM
REMARK   3  PARAMETER FILE  3  : WATER_REP.PARAM
REMARK   3  PARAMETER FILE  4  : N1234.XPRM
REMARK   3  PARAMETER FILE  5  : LIG12AB.XPRM
REMARK   3  TOPOLOGY FILE  1   : PROTEIN.TOP
REMARK   3  TOPOLOGY FILE  2   : DNA-RNA.TOP
REMARK   3  TOPOLOGY FILE  3   : WATER.TOP
REMARK   3  TOPOLOGY FILE  4   : ION.TOP
REMARK   3  TOPOLOGY FILE  5   : NULL
REMARK   3
REMARK   3  OTHER REFINEMENT REMARKS: NULL


Refinement using REFMAC

Template/example 1

REMARK   3
REMARK   3 REFINEMENT.
REMARK   3   PROGRAM     : REFMAC 5.3.0017
REMARK   3   AUTHORS     : MURSHUDOV,VAGIN,DODSON
REMARK   3
REMARK   3    REFINEMENT TARGET : MAXIMUM LIKELIHOOD
REMARK   3
REMARK   3  DATA USED IN REFINEMENT.
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 2.20
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 50.00
REMARK   3   DATA CUTOFF            (SIGMA(F)) : 0.000
REMARK   3   COMPLETENESS FOR RANGE        (%) : 99.7
REMARK   3   NUMBER OF REFLECTIONS             : 41377
REMARK   3
REMARK   3  FIT TO DATA USED IN REFINEMENT.
REMARK   3   CROSS-VALIDATION METHOD          : THROUGHOUT
REMARK   3   FREE R VALUE TEST SET SELECTION  : RANDOM
REMARK   3   R VALUE     (WORKING + TEST SET) : 0.228
REMARK   3   R VALUE            (WORKING SET) : 0.225
REMARK   3   FREE R VALUE                     : 0.283
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 5.200
REMARK   3   FREE R VALUE TEST SET COUNT      : 2256
REMARK   3
REMARK   3  FIT IN THE HIGHEST RESOLUTION BIN.
REMARK   3   TOTAL NUMBER OF BINS USED           : 20
REMARK   3   BIN RESOLUTION RANGE HIGH       (A) : 2.20
REMARK   3   BIN RESOLUTION RANGE LOW        (A) : 2.26
REMARK   3   REFLECTION IN BIN     (WORKING SET) : 2978
REMARK   3   BIN COMPLETENESS (WORKING+TEST) (%) : 98.65
REMARK   3   BIN R VALUE           (WORKING SET) : 0.2840
REMARK   3   BIN FREE R VALUE SET COUNT          : 161
REMARK   3   BIN FREE R VALUE                    : 0.3680
REMARK   3
REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.
REMARK   3   PROTEIN ATOMS            : 2043
REMARK   3   NUCLEIC ACID ATOMS       : 0
REMARK   3   HETEROGEN ATOMS          : 12
REMARK   3   SOLVENT ATOMS            : 88
REMARK   3
REMARK   3  B VALUES.
REMARK   3   B VALUE TYPE : LIKELY RESIDUAL
REMARK   3   FROM WILSON PLOT           (A**2) : 41.60
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 27.81
REMARK   3   OVERALL ANISOTROPIC B VALUE.
REMARK   3    B11 (A**2) : 4.03000
REMARK   3    B22 (A**2) : -3.59000
REMARK   3    B33 (A**2) : -0.44000
REMARK   3    B12 (A**2) : 0.00000
REMARK   3    B13 (A**2) : -0.05000
REMARK   3    B23 (A**2) : 0.00000
REMARK   3
REMARK   3  ESTIMATED OVERALL COORDINATE ERROR.
REMARK   3   ESU BASED ON R VALUE                            (A): 0.345
REMARK   3   ESU BASED ON FREE R VALUE                       (A): 0.256
REMARK   3   ESU BASED ON MAXIMUM LIKELIHOOD                 (A): 0.236
REMARK   3   ESU FOR B VALUES BASED ON MAXIMUM LIKELIHOOD (A**2): 17.897
REMARK   3
REMARK   3 CORRELATION COEFFICIENTS.
REMARK   3   CORRELATION COEFFICIENT FO-FC      : 0.948
REMARK   3   CORRELATION COEFFICIENT FO-FC FREE : 0.922
REMARK   3
REMARK   3  RMS DEVIATIONS FROM IDEAL VALUES        COUNT    RMS    WEIGHT
REMARK   3   BOND LENGTHS REFINED ATOMS        (A):  6752 ; 0.012 ; 0.022
REMARK   3   BOND LENGTHS OTHERS               (A):  4487 ; 0.002 ; 0.020
REMARK   3   BOND ANGLES REFINED ATOMS   (DEGREES):  9197 ; 1.419 ; 1.960
REMARK   3   BOND ANGLES OTHERS          (DEGREES): 10983 ; 0.883 ; 3.004
REMARK   3   TORSION ANGLES, PERIOD 1    (DEGREES):   856 ; 6.794 ; 5.000
REMARK   3   TORSION ANGLES, PERIOD 2    (DEGREES):   254 ;35.063 ;24.724
REMARK   3   TORSION ANGLES, PERIOD 3    (DEGREES):  1071 ;16.530 ;15.000
REMARK   3   TORSION ANGLES, PERIOD 4    (DEGREES):    18 ;20.218 ;15.000
REMARK   3   CHIRAL-CENTER RESTRAINTS       (A**3):  1031 ; 0.082 ; 0.200
REMARK   3   GENERAL PLANES REFINED ATOMS      (A):  7482 ; 0.005 ; 0.020
REMARK   3   GENERAL PLANES OTHERS             (A):  1286 ; 0.001 ; 0.020
REMARK   3   NON-BONDED CONTACTS REFINED ATOMS (A):  1064 ; 0.196 ; 0.200
REMARK   3   NON-BONDED CONTACTS OTHERS        (A):  4210 ; 0.199 ; 0.200
REMARK   3   NON-BONDED TORSION REFINED ATOMS  (A):  3041 ; 0.179 ; 0.200
REMARK   3   NON-BONDED TORSION OTHERS         (A):  3676 ; 0.087 ; 0.200
REMARK   3   H-BOND (X...Y) REFINED ATOMS      (A):   245 ; 0.159 ; 0.200
REMARK   3   H-BOND (X...Y) OTHERS             (A):  NULL ;  NULL ;  NULL
REMARK   3   POTENTIAL METAL-ION REFINED ATOMS (A):  NULL ;  NULL ;  NULL
REMARK   3   POTENTIAL METAL-ION OTHERS        (A):  NULL ;  NULL ;  NULL
REMARK   3   SYMMETRY VDW REFINED ATOMS        (A):     7 ; 0.185 ; 0.200
REMARK   3   SYMMETRY VDW OTHERS               (A):    30 ; 0.167 ; 0.200
REMARK   3   SYMMETRY H-BOND REFINED ATOMS     (A):     5 ; 0.189 ; 0.200
REMARK   3   SYMMETRY H-BOND OTHERS            (A):  NULL ;  NULL ;  NULL
REMARK   3   SYMMETRY METAL-ION REFINED ATOMS  (A):  NULL ;  NULL ;  NULL
REMARK   3   SYMMETRY METAL-ION OTHERS         (A):  NULL ;  NULL ;  NULL
REMARK   3
REMARK   3  ISOTROPIC THERMAL FACTOR RESTRAINTS.     COUNT   RMS    WEIGHT
REMARK   3   MAIN-CHAIN BOND REFINED ATOMS  (A**2):  5474 ; 0.659 ; 1.500
REMARK   3   MAIN-CHAIN BOND OTHER ATOMS    (A**2):  1741 ; 0.125 ; 1.500
REMARK   3   MAIN-CHAIN ANGLE REFINED ATOMS (A**2):  6943 ; 0.782 ; 2.000
REMARK   3   SIDE-CHAIN BOND REFINED ATOMS  (A**2):  2998 ; 1.339 ; 3.000
REMARK   3   SIDE-CHAIN ANGLE REFINED ATOMS (A**2):  2254 ; 1.913 ; 4.500
REMARK   3
REMARK   3 ANISOTROPIC THERMAL FACTOR RESTRAINTS.    COUNT   RMS   WEIGHT
REMARK   3   RIGID-BOND RESTRAINTS          (A**2):  NULL ;  NULL ;  NULL
REMARK   3   SPHERICITY; FREE ATOMS         (A**2):  NULL ;  NULL ;  NULL
REMARK   3   SPHERICITY; BONDED ATOMS       (A**2):  NULL ;  NULL ;  NULL
REMARK   3
REMARK   3  NCS RESTRAINTS STATISTICS
REMARK   3   NUMBER OF DIFFERENT NCS GROUPS : 5
REMARK   3
REMARK   3  NCS GROUP NUMBER               : 1
REMARK   3     CHAIN NAMES                    : L A
REMARK   3     NUMBER OF COMPONENTS NCS GROUP : 1
REMARK   3       COMPONENT C  SSSEQI  TO  C   SSSEQI   CODE
REMARK   3           1     L      1       L     107      6
REMARK   3           1     A      1       A     107      6
REMARK   3                   GROUP CHAIN        COUNT   RMS     WEIGHT
REMARK   3   LOOSE POSITIONAL   1         (A):   1461 ;  0.25 ;  5.00
REMARK   3   LOOSE THERMAL      1      (A**2):   1461 ;  0.73 ; 10.00
REMARK   3
REMARK   3  NCS GROUP NUMBER               : 2
REMARK   3     CHAIN NAMES                    : L A
REMARK   3     NUMBER OF COMPONENTS NCS GROUP : 1
REMARK   3       COMPONENT C  SSSEQI  TO  C   SSSEQI   CODE
REMARK   3           1     L    108       L     211      6
REMARK   3           1     A    108       A     211      6
REMARK   3                   GROUP CHAIN        COUNT   RMS     WEIGHT
REMARK   3   LOOSE POSITIONAL   2         (A):   1359 ;  0.23 ;  5.00
REMARK   3   LOOSE THERMAL      2      (A**2):   1359 ;  1.29 ; 10.00
REMARK   3
REMARK   3  NCS GROUP NUMBER               : 3
REMARK   3     CHAIN NAMES                    : H B
REMARK   3     NUMBER OF COMPONENTS NCS GROUP : 1
REMARK   3       COMPONENT C  SSSEQI  TO  C   SSSEQI   CODE
REMARK   3           1     H      1       H     113      6
REMARK   3           1     B      1       B     113      6
REMARK   3                   GROUP CHAIN        COUNT   RMS     WEIGHT
REMARK   3   LOOSE POSITIONAL   3         (A):   1547 ;  0.11 ;  5.00
REMARK   3   LOOSE THERMAL      3      (A**2):   1547 ;  1.00 ; 10.00
REMARK   3
REMARK   3  NCS GROUP NUMBER               : 4
REMARK   3     CHAIN NAMES                    : H B
REMARK   3     NUMBER OF COMPONENTS NCS GROUP : 1
REMARK   3       COMPONENT C  SSSEQI  TO  C   SSSEQI   CODE
REMARK   3           1     H    114       H     126      6
REMARK   3           1     B    114       B     126      6
REMARK   3                   GROUP CHAIN        COUNT   RMS     WEIGHT
REMARK   3   LOOSE POSITIONAL   4         (A):    155 ;  0.38 ;  5.00
REMARK   3   LOOSE THERMAL      4      (A**2):    155 ;  1.95 ; 10.00
REMARK   3
REMARK   3  NCS GROUP NUMBER               : 5
REMARK   3     CHAIN NAMES                    : H B
REMARK   3     NUMBER OF COMPONENTS NCS GROUP : 1
REMARK   3       COMPONENT C  SSSEQI  TO  C   SSSEQI   CODE
REMARK   3           1     H    136       H     227      6
REMARK   3           1     B    136       B     227      6
REMARK   3                   GROUP CHAIN        COUNT   RMS     WEIGHT
REMARK   3   LOOSE POSITIONAL   5         (A):    973 ;  0.23 ;  5.00
REMARK   3   LOOSE THERMAL      5      (A**2):    973 ;  0.82 ; 10.00
REMARK   3
REMARK   3  TLS DETAILS
REMARK   3   NUMBER OF TLS GROUPS  : 4
REMARK   3
REMARK   3   TLS GROUP : 1
REMARK   3    NUMBER OF COMPONENTS GROUP : 1
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI
REMARK   3    RESIDUE RANGE :   A     1        A   221
REMARK   3    ORIGIN FOR THE GROUP (A):  38.5186   9.2498  17.0299
REMARK   3    T TENSOR
REMARK   3      T11:   0.2639 T22:   0.1856
REMARK   3      T33:   0.0412 T12:   0.0129
REMARK   3      T13:  -0.0229 T23:   0.0075
REMARK   3    L TENSOR
REMARK   3      L11:   1.2476 L22:  18.8186
REMARK   3      L33:   0.7358 L12:  -0.9182
REMARK   3      L13:  -0.4633 L23:  -2.8572
REMARK   3    S TENSOR
REMARK   3      S11:  -0.1230 S12:  -0.1350 S13:   0.1070
REMARK   3      S21:   0.1833 S22:   0.1989 S23:  -0.0673
REMARK   3      S31:   0.2988 S32:   0.3017 S33:  -0.0759
REMARK   3
REMARK   3   TLS GROUP : 2
REMARK   3    NUMBER OF COMPONENTS GROUP : 1
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI
REMARK   3    RESIDUE RANGE :   B     1        B   227
REMARK   3    ORIGIN FOR THE GROUP (A):  18.6717  -2.2091  -2.3508
REMARK   3    T TENSOR
REMARK   3      T11:   0.3169 T22:   0.0830
REMARK   3      T33:   0.0521 T12:   0.0175
REMARK   3      T13:  -0.0382 T23:   0.0060
REMARK   3    L TENSOR
REMARK   3      L11:   2.8160 L22:   1.2951
REMARK   3      L33:   2.1804 L12:   0.8548
REMARK   3      L13:  -2.1037 L23:  -1.0227
REMARK   3    S TENSOR
REMARK   3      S11:   0.1656 S12:   0.1951 S13:   0.1602
REMARK   3      S21:  -0.3132 S22:   0.0276 S23:   0.3597
REMARK   3      S31:  -0.0658 S32:  -0.1993 S33:  -0.1933
REMARK   3
REMARK   3   TLS GROUP : 3
REMARK   3    NUMBER OF COMPONENTS GROUP : 1
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI
REMARK   3    RESIDUE RANGE :   H     1        H   227
REMARK   3    ORIGIN FOR THE GROUP (A):  17.9538  -1.3383  43.2238
REMARK   3    T TENSOR
REMARK   3      T11:   0.3108 T22:   0.1076
REMARK   3      T33:   0.0689 T12:  -0.0386
REMARK   3      T13:   0.0466 T23:   0.0367
REMARK   3    L TENSOR
REMARK   3      L11:   0.7004 L22:   1.2871
REMARK   3      L33:   2.0590 L12:  -0.2673
REMARK   3      L13:   1.1558 L23:  -0.0172
REMARK   3    S TENSOR
REMARK   3      S11:   0.0754 S12:  -0.1826 S13:  -0.0304
REMARK   3      S21:   0.2142 S22:   0.1332 S23:   0.2512
REMARK   3      S31:   0.1977 S32:  -0.2560 S33:  -0.2086
REMARK   3
REMARK   3   TLS GROUP : 4
REMARK   3    NUMBER OF COMPONENTS GROUP : 1
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI
REMARK   3    RESIDUE RANGE :   L     1        L   221
REMARK   3    ORIGIN FOR THE GROUP (A):  36.2584  -4.5702  24.8879
REMARK   3    T TENSOR
REMARK   3      T11:   0.2779 T22:   0.1946
REMARK   3      T33:   0.0079 T12:   0.0203
REMARK   3      T13:  -0.0113 T23:   0.0538
REMARK   3    L TENSOR
REMARK   3      L11:   2.9390 L22:  17.8781
REMARK   3      L33:   6.7012 L12:   4.8729
REMARK   3      L13:   1.9743 L23:   1.1500
REMARK   3    S TENSOR
REMARK   3      S11:  -0.0794 S12:   0.0598 S13:   0.3426
REMARK   3      S21:   0.2222 S22:   0.0581 S23:   0.7020
REMARK   3      S31:   0.0016 S32:   0.1934 S33:   0.0213
REMARK   3
REMARK   3  BULK SOLVENT MODELLING.
REMARK   3   METHOD USED : MASK
REMARK   3   PARAMETERS FOR MASK CALCULATION
REMARK   3   VDW PROBE RADIUS   : 1.20
REMARK   3   ION PROBE RADIUS   : 0.80
REMARK   3   SHRINKAGE RADIUS   : 0.80
REMARK   3
REMARK   3  OTHER REFINEMENT REMARKS: HYDROGENS HAVE BEEN ADDED IN THE
REMARK   3  RIDING POSITIONS 

Template/example 2

REMARK   3
REMARK   3 REFINEMENT.
REMARK   3   PROGRAM     : REFMAC 5.5.0057
REMARK   3   AUTHORS     : MURSHUDOV,VAGIN,DODSON
REMARK   3
REMARK   3    REFINEMENT TARGET : MAXIMUM LIKELIHOOD
REMARK   3
REMARK   3  DATA USED IN REFINEMENT.
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 1.40
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 38.27
REMARK   3   DATA CUTOFF            (SIGMA(F)) : NULL
REMARK   3   COMPLETENESS FOR RANGE        (%) : 99.8
REMARK   3   NUMBER OF REFLECTIONS             : 102082
REMARK   3
REMARK   3  FIT TO DATA USED IN REFINEMENT.
REMARK   3   CROSS-VALIDATION METHOD          : THROUGHOUT
REMARK   3   FREE R VALUE TEST SET SELECTION  : RANDOM
REMARK   3   R VALUE     (WORKING + TEST SET) : 0.179
REMARK   3   R VALUE            (WORKING SET) : 0.179
REMARK   3   FREE R VALUE                     : 0.193
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 5.000
REMARK   3   FREE R VALUE TEST SET COUNT      : 5384
REMARK   3
REMARK   3  FIT IN THE HIGHEST RESOLUTION BIN.
REMARK   3   TOTAL NUMBER OF BINS USED           : 20
REMARK   3   BIN RESOLUTION RANGE HIGH       (A) : 1.40
REMARK   3   BIN RESOLUTION RANGE LOW        (A) : 1.44
REMARK   3   REFLECTION IN BIN     (WORKING SET) : 7804
REMARK   3   BIN COMPLETENESS (WORKING+TEST) (%) : 103.34
REMARK   3   BIN R VALUE           (WORKING SET) : 0.3830
REMARK   3   BIN FREE R VALUE SET COUNT          : 404
REMARK   3   BIN FREE R VALUE                    : 0.3790
REMARK   3
REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.
REMARK   3   PROTEIN ATOMS            : 1043
REMARK   3   NUCLEIC ACID ATOMS       : 0
REMARK   3   HETEROGEN ATOMS          : 0
REMARK   3   SOLVENT ATOMS            : 65
REMARK   3
REMARK   3  B VALUES.
REMARK   3   FROM WILSON PLOT           (A**2) : NULL
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 14.92
REMARK   3   OVERALL ANISOTROPIC B VALUE.
REMARK   3    B11 (A**2) : -7.82000
REMARK   3    B22 (A**2) : -6.91000
REMARK   3    B33 (A**2) : 14.73000
REMARK   3    B12 (A**2) : 0.00000
REMARK   3    B13 (A**2) : 7.83000
REMARK   3    B23 (A**2) : 0.00000
REMARK   3
REMARK   3  ESTIMATED OVERALL COORDINATE ERROR.
REMARK   3   ESU BASED ON R VALUE                            (A): 0.013
REMARK   3   ESU BASED ON FREE R VALUE                       (A): 0.012
REMARK   3   ESU BASED ON MAXIMUM LIKELIHOOD                 (A): 0.037
REMARK   3   ESU FOR B VALUES BASED ON MAXIMUM LIKELIHOOD (A**2): 1.010
REMARK   3
REMARK   3 CORRELATION COEFFICIENTS.
REMARK   3   CORRELATION COEFFICIENT FO-FC      : 0.969
REMARK   3   CORRELATION COEFFICIENT FO-FC FREE : 0.965
REMARK   3
REMARK   3  RMS DEVIATIONS FROM IDEAL VALUES        COUNT    RMS    WEIGHT
REMARK   3   BOND LENGTHS REFINED ATOMS        (A):  4192 ; 0.012 ; 0.022
REMARK   3   BOND LENGTHS OTHERS               (A):  2871 ; 0.001 ; 0.020
REMARK   3   BOND ANGLES REFINED ATOMS   (DEGREES):  5694 ; 1.405 ; 1.992
REMARK   3   BOND ANGLES OTHERS          (DEGREES):  7056 ; 0.928 ; 3.000
REMARK   3   TORSION ANGLES, PERIOD 1    (DEGREES):   558 ; 5.807 ; 5.000
REMARK   3   TORSION ANGLES, PERIOD 2    (DEGREES):   172 ;35.581 ;23.953
REMARK   3   TORSION ANGLES, PERIOD 3    (DEGREES):   773 ;12.566 ;15.000
REMARK   3   TORSION ANGLES, PERIOD 4    (DEGREES):    29 ;12.738 ;15.000
REMARK   3   CHIRAL-CENTER RESTRAINTS       (A**3):   659 ; 0.087 ; 0.200
REMARK   3   GENERAL PLANES REFINED ATOMS      (A):  4650 ; 0.006 ; 0.020
REMARK   3   GENERAL PLANES OTHERS             (A):   817 ; 0.001 ; 0.020
REMARK   3   NON-BONDED CONTACTS REFINED ATOMS (A):  NULL ;  NULL ;  NULL
REMARK   3   NON-BONDED CONTACTS OTHERS        (A):  NULL ;  NULL ;  NULL
REMARK   3   NON-BONDED TORSION REFINED ATOMS  (A):  NULL ;  NULL ;  NULL
REMARK   3   NON-BONDED TORSION OTHERS         (A):  NULL ;  NULL ;  NULL
REMARK   3   H-BOND (X...Y) REFINED ATOMS      (A):  NULL ;  NULL ;  NULL
REMARK   3   H-BOND (X...Y) OTHERS             (A):  NULL ;  NULL ;  NULL
REMARK   3   POTENTIAL METAL-ION REFINED ATOMS (A):  NULL ;  NULL ;  NULL
REMARK   3   POTENTIAL METAL-ION OTHERS        (A):  NULL ;  NULL ;  NULL
REMARK   3   SYMMETRY VDW REFINED ATOMS        (A):  NULL ;  NULL ;  NULL
REMARK   3   SYMMETRY VDW OTHERS               (A):  NULL ;  NULL ;  NULL
REMARK   3   SYMMETRY H-BOND REFINED ATOMS     (A):  NULL ;  NULL ;  NULL
REMARK   3   SYMMETRY H-BOND OTHERS            (A):  NULL ;  NULL ;  NULL
REMARK   3   SYMMETRY METAL-ION REFINED ATOMS  (A):  NULL ;  NULL ;  NULL
REMARK   3   SYMMETRY METAL-ION OTHERS         (A):  NULL ;  NULL ;  NULL
REMARK   3
REMARK   3  ISOTROPIC THERMAL FACTOR RESTRAINTS.     COUNT   RMS    WEIGHT
REMARK   3   MAIN-CHAIN BOND REFINED ATOMS  (A**2):  2610 ; 0.801 ; 1.500
REMARK   3   MAIN-CHAIN BOND OTHER ATOMS    (A**2):  1080 ; 0.208 ; 1.500
REMARK   3   MAIN-CHAIN ANGLE REFINED ATOMS (A**2):  4200 ; 1.425 ; 2.000
REMARK   3   SIDE-CHAIN BOND REFINED ATOMS  (A**2):  1582 ; 2.325 ; 3.000
REMARK   3   SIDE-CHAIN ANGLE REFINED ATOMS (A**2):  1470 ; 3.654 ; 4.500
REMARK   3
REMARK   3 ANISOTROPIC THERMAL FACTOR RESTRAINTS.    COUNT   RMS   WEIGHT
REMARK   3   RIGID-BOND RESTRAINTS          (A**2):  NULL ;  NULL ;  NULL
REMARK   3   SPHERICITY; FREE ATOMS         (A**2):  NULL ;  NULL ;  NULL
REMARK   3   SPHERICITY; BONDED ATOMS       (A**2):  NULL ;  NULL ;  NULL
REMARK   3
REMARK   3  NCS RESTRAINTS STATISTICS
REMARK   3   NUMBER OF DIFFERENT NCS GROUPS : 1
REMARK   3
REMARK   3  NCS GROUP NUMBER               : 1
REMARK   3     CHAIN NAMES                    : A B C D
REMARK   3     NUMBER OF COMPONENTS NCS GROUP : 1
REMARK   3       COMPONENT C  SSSEQI  TO  C   SSSEQI   CODE
REMARK   3           1     A      3       A     300      6
REMARK   3           1     B      3       B     300      6
REMARK   3           1     C      3       C     300      6
REMARK   3           1     D      3       D     300      6
REMARK   3                   GROUP CHAIN        COUNT   RMS     WEIGHT
REMARK   3   LOOSE POSITIONAL   1    A    (A):   1265 ; 0.730 ; 5.000
REMARK   3   LOOSE POSITIONAL   1    B    (A):   1265 ; 0.550 ; 5.000
REMARK   3   LOOSE POSITIONAL   1    C    (A):   1265 ; 0.670 ; 5.000
REMARK   3   LOOSE POSITIONAL   1    D    (A):   1265 ; 0.640 ; 5.000
REMARK   3   LOOSE THERMAL      1    A (A**2):   1265 ; 5.080 ;10.000
REMARK   3   LOOSE THERMAL      1    B (A**2):   1265 ; 2.980 ;10.000
REMARK   3   LOOSE THERMAL      1    C (A**2):   1265 ; 4.360 ;10.000
REMARK   3   LOOSE THERMAL      1    D (A**2):   1265 ; 3.660 ;10.000 
REMARK   3
REMARK   3  TWIN DETAILS
REMARK   3   NUMBER OF TWIN DOMAINS  : 2
REMARK   3      TWIN DOMAIN   : 1
REMARK   3      TWIN OPERATOR : H,K,L
REMARK   3      TWIN FRACTION : 0.867
REMARK   3      TWIN DOMAIN   : 2
REMARK   3      TWIN OPERATOR : L,-K,H
REMARK   3      TWIN FRACTION : 0.133
REMARK   3
REMARK   3  TLS DETAILS
REMARK   3   NUMBER OF TLS GROUPS  : 4
REMARK   3
REMARK   3   TLS GROUP : 1
REMARK   3    NUMBER OF COMPONENTS GROUP : 1
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI
REMARK   3    RESIDUE RANGE :   A     0        A   300
REMARK   3    ORIGIN FOR THE GROUP (A):  18.1228  50.5084  22.0082
REMARK   3    T TENSOR
REMARK   3      T11:  -0.1434 T22:  -0.0225
REMARK   3      T33:  -0.0349 T12:  -0.0039
REMARK   3      T13:  -0.0011 T23:  -0.0142
REMARK   3    L TENSOR
REMARK   3      L11:   0.2499 L22:   2.6544
REMARK   3      L33:   3.1537 L12:  -0.0787
REMARK   3      L13:  -0.1230 L23:  -0.1410
REMARK   3    S TENSOR
REMARK   3      S11:  -0.0939 S12:  -0.0135 S13:   0.0635
REMARK   3      S21:   0.4552 S22:   0.0720 S23:   0.3304
REMARK   3      S31:  -0.0916 S32:  -0.2462 S33:   0.0219
REMARK   3
REMARK   3   TLS GROUP : 2
REMARK   3    NUMBER OF COMPONENTS GROUP : 1
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI
REMARK   3    RESIDUE RANGE :   B     2        B   300
REMARK   3    ORIGIN FOR THE GROUP (A):  26.3124  33.3641  14.1724
REMARK   3    T TENSOR
REMARK   3      T11:   0.0332 T22:  -0.0920
REMARK   3      T33:  -0.0634 T12:  -0.0201
REMARK   3      T13:   0.0037 T23:   0.0130
REMARK   3    L TENSOR
REMARK   3      L11:   0.8985 L22:   2.2480
REMARK   3      L33:   0.4623 L12:  -1.0984
REMARK   3      L13:  -0.0114 L23:   0.6608
REMARK   3    S TENSOR
REMARK   3      S11:  -0.0856 S12:  -0.0481 S13:  -0.1305
REMARK   3      S21:   0.2230 S22:   0.0179 S23:   0.0879
REMARK   3      S31:   0.1878 S32:   0.0617 S33:   0.0677
REMARK   3
REMARK   3   TLS GROUP : 3
REMARK   3    NUMBER OF COMPONENTS GROUP : 1
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI
REMARK   3    RESIDUE RANGE :   C     3        C   300
REMARK   3    ORIGIN FOR THE GROUP (A):  31.0030  33.2958  50.0967
REMARK   3    T TENSOR
REMARK   3      T11:  -0.1785 T22:  -0.0337
REMARK   3      T33:  -0.0199 T12:   0.0202
REMARK   3      T13:  -0.0342 T23:  -0.0065
REMARK   3    L TENSOR
REMARK   3      L11:   1.1097 L22:   4.1071
REMARK   3      L33:   2.4647 L12:   0.0878
REMARK   3      L13:   0.3839 L23:   0.9425
REMARK   3    S TENSOR
REMARK   3      S11:  -0.0357 S12:   0.1026 S13:  -0.1055
REMARK   3      S21:  -0.2843 S22:   0.0934 S23:   0.3463
REMARK   3      S31:   0.4808 S32:  -0.0374 S33:  -0.0577
REMARK   3
REMARK   3   TLS GROUP : 4
REMARK   3    NUMBER OF COMPONENTS GROUP : 1
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI
REMARK   3    RESIDUE RANGE :   D     2        D   300
REMARK   3    ORIGIN FOR THE GROUP (A):  36.9044  51.7770  58.1371
REMARK   3    T TENSOR
REMARK   3      T11:   0.0198 T22:  -0.0873
REMARK   3      T33:  -0.0907 T12:  -0.0053
REMARK   3      T13:   0.0045 T23:   0.0206
REMARK   3    L TENSOR
REMARK   3      L11:   0.6326 L22:   2.2127
REMARK   3      L33:   1.0826 L12:   0.2556
REMARK   3      L13:   0.1927 L23:   0.6195
REMARK   3    S TENSOR
REMARK   3      S11:  -0.0674 S12:   0.0446 S13:   0.0174
REMARK   3      S21:  -0.1848 S22:   0.0310 S23:   0.0198
REMARK   3      S31:  -0.2108 S32:   0.0752 S33:   0.0364 
REMARK   3
REMARK   3  BULK SOLVENT MODELLING.
REMARK   3   METHOD USED : BABINET MODEL WITH MASK
REMARK   3   PARAMETERS FOR MASK CALCULATION
REMARK   3   VDW PROBE RADIUS   : 1.40
REMARK   3   ION PROBE RADIUS   : 0.80
REMARK   3   SHRINKAGE RADIUS   : 0.80
REMARK   3
REMARK   3  OTHER REFINEMENT REMARKS: HYDROGENS HAVE BEEN ADDED IN THE
REMARK   3  RIDING POSITIONS


Refinement using NUCLSQ

Template

REMARK   3
REMARK   3 REFINEMENT.
REMARK   3   PROGRAM     : NUCLSQ
REMARK   3   AUTHORS     : WESTHOF,DUMAS,MORAS 
REMARK   3
REMARK   3  DATA USED IN REFINEMENT. 
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 
REMARK   3   DATA CUTOFF            (SIGMA(F)) : 
REMARK   3   COMPLETENESS FOR RANGE        (%) : 
REMARK   3   NUMBER OF REFLECTIONS             : 
REMARK   3
REMARK   3  FIT TO DATA USED IN REFINEMENT.
REMARK   3   CROSS-VALIDATION METHOD          : 
REMARK   3   FREE R VALUE TEST SET SELECTION  : 
REMARK   3   R VALUE     (WORKING + TEST SET) :
REMARK   3   R VALUE            (WORKING SET) :
REMARK   3   FREE R VALUE                     :
REMARK   3   FREE R VALUE TEST SET SIZE   (%) :
REMARK   3   FREE R VALUE TEST SET COUNT      :
REMARK   3
REMARK   3  FIT/AGREEMENT OF MODEL WITH ALL DATA.
REMARK   3   R VALUE   (WORKING + TEST SET, NO CUTOFF) :
REMARK   3   R VALUE          (WORKING SET, NO CUTOFF) :
REMARK   3   FREE R VALUE                  (NO CUTOFF) :
REMARK   3   FREE R VALUE TEST SET SIZE (%, NO CUTOFF) : 
REMARK   3   FREE R VALUE TEST SET COUNT   (NO CUTOFF) : 
REMARK   3   TOTAL NUMBER OF REFLECTIONS   (NO CUTOFF) : 
REMARK   3  
REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.
REMARK   3   PROTEIN ATOMS            :
REMARK   3   NUCLEIC ACID ATOMS       :
REMARK   3   HETEROGEN ATOMS          :
REMARK   3   SOLVENT ATOMS            :
REMARK   3
REMARK   3  B VALUES.
REMARK   3   FROM WILSON PLOT           (A**2) : 
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 
REMARK   3   OVERALL ANISOTROPIC B VALUE.
REMARK   3    B11 (A**2) : 
REMARK   3    B22 (A**2) : 
REMARK   3    B33 (A**2) : 
REMARK   3    B12 (A**2) : 
REMARK   3    B13 (A**2) : 
REMARK   3    B23 (A**2) : 
REMARK   3  
REMARK   3  ESTIMATED COORDINATE ERROR.
REMARK   3   ESD FROM LUZZATI PLOT        (A) : 
REMARK   3   ESD FROM SIGMAA              (A) : 
REMARK   3   LOW RESOLUTION CUTOFF        (A) :
REMARK   3 
REMARK   3  RMS DEVIATIONS FROM IDEAL VALUES.
REMARK   3   DISTANCE RESTRAINTS.                    RMS     SIGMA
REMARK   3    SUGAR-BASE BOND DISTANCE        (A) :       ; 
REMARK   3    SUGAR-BASE BOND ANGLE DISTANCE  (A) :       ; 
REMARK   3    PHOSPHATE BONDS DISTANCE        (A) :       ;  
REMARK   3    PHOSPHATE BOND ANGLE, H-BOND    (A) :       ; 
REMARK   3 
REMARK   3   PLANE RESTRAINT                  (A) :       ;  
REMARK   3   CHIRAL-CENTER RESTRAINT       (A**3) :       ;  
REMARK   3 
REMARK   3   NON-BONDED CONTACT RESTRAINTS. 
REMARK   3    SINGLE TORSION CONTACT          (A) :       ;  
REMARK   3    MULTIPLE TORSION CONTACT        (A) :       ;  
REMARK   3 
REMARK   3  ISOTROPIC THERMAL FACTOR RESTRAINTS.    RMS    SIGMA 
REMARK   3   SUGAR-BASE BONDS             (A**2) :       ;  
REMARK   3   SUGAR-BASE ANGLES            (A**2) :       ;  
REMARK   3   PHOSPHATE BONDS              (A**2) :       ;  
REMARK   3   PHOSPHATE BOND ANGLE, H-BOND (A**2) :       ;  
REMARK   3 
REMARK   3  OTHER REFINEMENT REMARKS: 


Refinement using SHELXL

Template

REMARK   3
REMARK   3   PROGRAM     : SHELXL-97
REMARK   3   AUTHORS     : G.M.SHELDRICK
REMARK   3
REMARK   3  DATA USED IN REFINEMENT.
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 1.15
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 30.00
REMARK   3   DATA CUTOFF            (SIGMA(F)) : 0.000
REMARK   3   COMPLETENESS FOR RANGE        (%) : 99.8
REMARK   3   CROSS-VALIDATION METHOD           : FREE R
REMARK   3   FREE R VALUE TEST SET SELECTION   : RANDOM
REMARK   3
REMARK   3  FIT TO DATA USED IN REFINEMENT (NO CUTOFF).
REMARK   3   R VALUE   (WORKING + TEST SET, NO CUTOFF) : 0.116
REMARK   3   R VALUE          (WORKING SET, NO CUTOFF) : 0.116
REMARK   3   FREE R VALUE                  (NO CUTOFF) : 0.145
REMARK   3   FREE R VALUE TEST SET SIZE (%, NO CUTOFF) : 5.000
REMARK   3   FREE R VALUE TEST SET COUNT   (NO CUTOFF) : 4279
REMARK   3   TOTAL NUMBER OF REFLECTIONS   (NO CUTOFF) : 85756
REMARK   3
REMARK   3  FIT/AGREEMENT OF MODEL FOR DATA WITH F>4SIG(F).
REMARK   3   R VALUE   (WORKING + TEST SET, F>4SIG(F)) : 0.010
REMARK   3   R VALUE          (WORKING SET, F>4SIG(F)) : 0.010
REMARK   3   FREE R VALUE                  (F>4SIG(F)) : 0.136
REMARK   3   FREE R VALUE TEST SET SIZE (%, F>4SIG(F)) : 5.000
REMARK   3   FREE R VALUE TEST SET COUNT   (F>4SIG(F)) : 3859
REMARK   3   TOTAL NUMBER OF REFLECTIONS   (F>4SIG(F)) : 77074
REMARK   3
REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.
REMARK   3   PROTEIN ATOMS      : 1439
REMARK   3   NUCLEIC ACID ATOMS : 0
REMARK   3   HETEROGEN ATOMS    : 0
REMARK   3   SOLVENT ATOMS      : 288
REMARK   3
REMARK   3  MODEL REFINEMENT.
REMARK   3   OCCUPANCY SUM OF NON-HYDROGEN ATOMS      : 1638.00
REMARK   3   OCCUPANCY SUM OF HYDROGEN ATOMS          : 1406.00
REMARK   3   NUMBER OF DISCRETELY DISORDERED RESIDUES : 7
REMARK   3   NUMBER OF LEAST-SQUARES PARAMETERS       : 15553
REMARK   3   NUMBER OF RESTRAINTS                     : 19134
REMARK   3
REMARK   3  RMS DEVIATIONS FROM RESTRAINT TARGET VALUES.
REMARK   3   BOND LENGTHS                         (A) : 0.015
REMARK   3   ANGLE DISTANCES                      (A) : 0.030
REMARK   3   SIMILAR DISTANCES (NO TARGET VALUES) (A) : 0.000
REMARK   3   DISTANCES FROM RESTRAINT PLANES      (A) : 0.030
REMARK   3   ZERO CHIRAL VOLUMES               (A**3) : 0.086
REMARK   3   NON-ZERO CHIRAL VOLUMES           (A**3) : 0.095
REMARK   3   ANTI-BUMPING DISTANCE RESTRAINTS     (A) : 0.032
REMARK   3   RIGID-BOND ADP COMPONENTS         (A**2) : 0.005
REMARK   3   SIMILAR ADP COMPONENTS            (A**2) : 0.048
REMARK   3   APPROXIMATELY ISOTROPIC ADPS      (A**2) : 0.107
REMARK   3
REMARK   3  BULK SOLVENT MODELING.
REMARK   3   METHOD USED: MOEWS & KRETSINGER, J.MOL.BIOL.91(1973)201-228
REMARK   3
REMARK   3  STEREOCHEMISTRY TARGET VALUES : ENGH & HUBER
REMARK   3   SPECIAL CASE: NULL
REMARK   3
REMARK   3  OTHER REFINEMENT REMARKS: NULL


Refinement using TNT/BUSTER

Template/example 1

REMARK   3                                                                      
REMARK   3 REFINEMENT.
REMARK   3   PROGRAM     : TNT
REMARK   3   AUTHORS     : TRONRUD,TEN EYCK,MATTHEWS
REMARK   3
REMARK   3  DATA USED IN REFINEMENT.
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 1.60
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 30.00
REMARK   3   DATA CUTOFF            (SIGMA(F)) : 0.000
REMARK   3   COMPLETENESS FOR RANGE        (%) : 93.6
REMARK   3   NUMBER OF REFLECTIONS             : 80952
REMARK   3
REMARK   3  USING DATA ABOVE SIGMA CUTOFF.
REMARK   3   CROSS-VALIDATION METHOD          : THROUGHOUT
REMARK   3   FREE R VALUE TEST SET SELECTION  : RANDOM
REMARK   3   R VALUE     (WORKING + TEST SET) : 0.160
REMARK   3   R VALUE            (WORKING SET) : 0.158
REMARK   3   FREE R VALUE                     : 0.215
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : NULL
REMARK   3   FREE R VALUE TEST SET COUNT      : 6164
REMARK   3
REMARK   3  USING ALL DATA, NO SIGMA CUTOFF.
REMARK   3   R VALUE   (WORKING + TEST SET, NO CUTOFF) : 0.1600
REMARK   3   R VALUE          (WORKING SET, NO CUTOFF) : NULL
REMARK   3   FREE R VALUE                  (NO CUTOFF) : NULL
REMARK   3   FREE R VALUE TEST SET SIZE (%, NO CUTOFF) : NULL
REMARK   3   FREE R VALUE TEST SET COUNT   (NO CUTOFF) : NULL
REMARK   3   TOTAL NUMBER OF REFLECTIONS   (NO CUTOFF) : 80952
REMARK   3
REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.
REMARK   3   PROTEIN ATOMS            : 5555
REMARK   3   NUCLEIC ACID ATOMS       : 0
REMARK   3   HETEROGEN ATOMS          : 69
REMARK   3   SOLVENT ATOMS            : 681
REMARK   3
REMARK   3  WILSON B VALUE (FROM FCALC, A**2) : NULL
REMARK   3
REMARK   3  RMS DEVIATIONS FROM IDEAL VALUES.    RMS    WEIGHT  COUNT
REMARK   3   BOND LENGTHS                 (A) : NULL  ; NULL  ; NULL
REMARK   3   BOND ANGLES            (DEGREES) : NULL  ; NULL  ; NULL
REMARK   3   TORSION ANGLES         (DEGREES) : NULL  ; NULL  ; NULL
REMARK   3   PSEUDOROTATION ANGLES  (DEGREES) : NULL  ; NULL  ; NULL
REMARK   3   TRIGONAL CARBON PLANES       (A) : NULL  ; NULL  ; NULL
REMARK   3   GENERAL PLANES               (A) : NULL  ; NULL  ; NULL
REMARK   3   ISOTROPIC THERMAL FACTORS (A**2) : NULL  ; NULL  ; NULL
REMARK   3   NON-BONDED CONTACTS          (A) : NULL  ; NULL  ; NULL
REMARK   3
REMARK   3  INCORRECT CHIRAL-CENTERS (COUNT) : NULL
REMARK   3
REMARK   3  BULK SOLVENT MODELING.
REMARK   3   METHOD USED : NULL
REMARK   3   KSOL        : NULL
REMARK   3   BSOL        : NULL
REMARK   3
REMARK   3  RESTRAINT LIBRARIES.
REMARK   3   STEREOCHEMISTRY : ENGH & HUBER
REMARK   3   ISOTROPIC THERMAL FACTOR RESTRAINTS : NULL
REMARK   3
REMARK   3  OTHER REFINEMENT REMARKS: NULL

Template/example 2

REMARK   3
REMARK   3 REFINEMENT.
REMARK   3   PROGRAM     : BUSTER-TNT 2.1.1
REMARK   3   AUTHORS     : BLANC,ROVERSI,VONRHEIN,BRICOGNE,TRONRUD,
REMARK   3               : TEN EYCK,MATTHEWS
REMARK   3
REMARK   3  DATA USED IN REFINEMENT.
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 1.75
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 34.65
REMARK   3   DATA CUTOFF            (SIGMA(F)) : 0.000
REMARK   3   COMPLETENESS FOR RANGE        (%) : 97.4
REMARK   3   NUMBER OF REFLECTIONS             : 53863
REMARK   3
REMARK   3  USING DATA ABOVE SIGMA CUTOFF.
REMARK   3   CROSS-VALIDATION METHOD          : THROUGHOUT
REMARK   3   FREE R VALUE TEST SET SELECTION  : RANDOM
REMARK   3   R VALUE     (WORKING + TEST SET) : 0.182
REMARK   3   R VALUE            (WORKING SET) : 0.180
REMARK   3   FREE R VALUE                     : 0.218
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 5.000
REMARK   3   FREE R VALUE TEST SET COUNT      : 2691
REMARK   3
REMARK   3  FIT IN THE HIGHEST RESOLUTION BIN.
REMARK   3   TOTAL NUMBER OF BINS USED               : 9
REMARK   3   BIN RESOLUTION RANGE HIGH   (ANGSTROMS) : 1.75
REMARK   3   BIN RESOLUTION RANGE LOW    (ANGSTROMS) : 1.86
REMARK   3   BIN COMPLETENESS (WORKING+TEST)     (%) : 97.43
REMARK   3   REFLECTIONS IN BIN (WORKING + TEST SET) : 7826
REMARK   3   BIN R VALUE        (WORKING + TEST SET) : 0.2400
REMARK   3   REFLECTIONS IN BIN        (WORKING SET) : 7447
REMARK   3   BIN R VALUE               (WORKING SET) : 0.2376
REMARK   3   BIN FREE R VALUE                        : 0.2873
REMARK   3   BIN FREE R VALUE TEST SET SIZE      (%) : 4.84
REMARK   3   BIN FREE R VALUE TEST SET COUNT         : 379
REMARK   3   ESTIMATED ERROR OF FREE R VALUE         : NULL
REMARK   3
REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.
REMARK   3   PROTEIN ATOMS            : 3944
REMARK   3   NUCLEIC ACID ATOMS       : 0
REMARK   3   HETEROGEN ATOMS          : 44
REMARK   3   SOLVENT ATOMS            : 257
REMARK   3
REMARK   3  B VALUES.
REMARK   3   FROM WILSON PLOT           (A**2) : 26.46
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 28.30
REMARK   3   OVERALL ANISOTROPIC B VALUE.
REMARK   3    B11 (A**2) : 0.83777
REMARK   3    B22 (A**2) : 6.21317
REMARK   3    B33 (A**2) : -7.05095
REMARK   3    B12 (A**2) : 0.00000
REMARK   3    B13 (A**2) : -7.10165
REMARK   3    B23 (A**2) : 0.00000
REMARK   3
REMARK   3  ESTIMATED COORDINATE ERROR.
REMARK   3   ESD FROM LUZZATI PLOT        (A) : NULL
REMARK   3
REMARK   3 CORRELATION COEFFICIENTS.
REMARK   3   CORRELATION COEFFICIENT FO-FC      : NULL
REMARK   3   CORRELATION COEFFICIENT FO-FC FREE : NULL
REMARK   3
REMARK   3  RMS DEVIATIONS FROM IDEAL VALUES        RMS   WEIGHT   COUNT
REMARK   3   BOND LENGTHS                 (A) : 0.011  ; 2.000 ; 4060
REMARK   3   BOND ANGLES            (DEGREES) : 1.186  ; 2.000 ; 5477
REMARK   3   TORSION ANGLES         (DEGREES) : 16.973 ; 0.000 ; 827
REMARK   3   PSEUDOROTATION ANGLES  (DEGREES) : NULL   ; NULL  ; NULL
REMARK   3   TRIGONAL CARBON PLANES       (A) : 0.012  ; 2.000 ; 101
REMARK   3   GENERAL PLANES               (A) : 0.018  ; 5.000 ; 608
REMARK   3   ISOTROPIC THERMAL FACTORS (A**2) : 1.634  ; 20.000; 4060
REMARK   3   NON-BONDED CONTACTS          (A) : 0.044  ; 5.000 ; 34
REMARK   3
REMARK   3  INCORRECT CHIRAL-CENTERS (COUNT) : NULL
REMARK   3
REMARK   3  OTHER REFINEMENT REMARKS: NULL 


Refinement using PHENIX

Template/example 1

REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : PHENIX (PHENIX.REFINE)                               
REMARK   3   AUTHORS     : PAUL ADAMS,PAVEL AFONINE,VICENT CHEN,IAN             
REMARK   3               : DAVIS,KRESHNA GOPAL,RALF GROSSE-                     
REMARK   3               : KUNSTLEVE,LI-WEI HUNG,ROBERT IMMORMINO,              
REMARK   3               : TOM IOERGER,AIRLIE MCCOY,ERIK MCKEE,NIGEL            
REMARK   3               : MORIARTY,REETAL PAI,RANDY READ,JANE                  
REMARK   3               : RICHARDSON,DAVID RICHARDSON,TOD ROMO,JIM             
REMARK   3               : SACCHETTINI,NICHOLAS SAUTER,JACOB SMITH,             
REMARK   3               : LAURENT STORONI,TOM TERWILLIGER,PETER                
REMARK   3               : ZWART                                                
REMARK   3                                                                      
REMARK   3    REFINEMENT TARGET : ML                                            
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 2.99                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 40.07                          
REMARK   3   MIN(FOBS/SIGMA_FOBS)              : 0.000                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : 96.7                           
REMARK   3   NUMBER OF REFLECTIONS             : 242645                         
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   R VALUE     (WORKING + TEST SET) : 0.293                           
REMARK   3   R VALUE            (WORKING SET) : 0.291                           
REMARK   3   FREE R VALUE                     : 0.335                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 4.980                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 12081                           
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT (IN BINS).                           
REMARK   3   BIN  RESOLUTION RANGE  COMPL.    NWORK NFREE   RWORK  RFREE        
REMARK   3     1 40.0700 -  9.2600    0.98     8197   419  0.1970 0.2050        
REMARK   3     2  9.2600 -  7.3700    0.98     7994   409  0.1560 0.1990        
REMARK   3     3  7.3700 -  6.4400    0.99     7965   413  0.2060 0.2470        
REMARK   3     4  6.4400 -  5.8500    0.99     7924   426  0.2330 0.2740        
REMARK   3     5  5.8500 -  5.4300    0.98     7833   444  0.2550 0.3160        
REMARK   3     6  5.4300 -  5.1200    0.98     7811   408  0.2530 0.3110        
REMARK   3     7  5.1200 -  4.8600    0.97     7819   387  0.2550 0.3210        
REMARK   3     8  4.8600 -  4.6500    0.97     7693   423  0.2690 0.3260        
REMARK   3     9  4.6500 -  4.4700    0.97     7737   394  0.2790 0.2920        
REMARK   3    10  4.4700 -  4.3200    0.97     7691   403  0.2690 0.3280        
REMARK   3    11  4.3200 -  4.1800    0.97     7731   402  0.2560 0.3040        
REMARK   3    12  4.1800 -  4.0600    0.98     7760   407  0.2610 0.3170        
REMARK   3    13  4.0600 -  3.9500    0.97     7685   398  0.2710 0.3070        
REMARK   3    14  3.9500 -  3.8600    0.98     7758   403  0.2970 0.3650        
REMARK   3    15  3.8600 -  3.7700    0.98     7713   431  0.2890 0.3260        
REMARK   3    16  3.7700 -  3.6900    0.98     7737   386  0.2870 0.3520        
REMARK   3    17  3.6900 -  3.6200    0.98     7719   410  0.2910 0.3230        
REMARK   3    18  3.6200 -  3.5500    0.98     7683   426  0.2770 0.3200        
REMARK   3    19  3.5500 -  3.4800    0.98     7756   375  0.2950 0.3480        
REMARK   3    20  3.4800 -  3.4300    0.98     7720   414  0.3110 0.3780        
REMARK   3    21  3.4300 -  3.3700    0.98     7742   372  0.3200 0.3760        
REMARK   3    22  3.3700 -  3.3200    0.98     7667   411  0.3440 0.4360        
REMARK   3    23  3.3200 -  3.2700    0.98     7700   414  0.3410 0.3840        
REMARK   3    24  3.2700 -  3.2200    0.97     7667   411  0.3350 0.3870        
REMARK   3    25  3.2200 -  3.1800    0.97     7541   419  0.3400 0.3790        
REMARK   3    26  3.1800 -  3.1400    0.96     7637   402  0.3460 0.4220        
REMARK   3    27  3.1400 -  3.1000    0.96     7613   381  0.3580 0.3940        
REMARK   3    28  3.1000 -  3.0600    0.96     7538   427  0.3790 0.4290        
REMARK   3    29  3.0600 -  3.0300    0.95     7440   376  0.3760 0.4350        
REMARK   3    30  3.0300 -  2.9900    0.77     6093   290  0.3950 0.4490        
REMARK   3                                                                      
REMARK   3  BULK SOLVENT MODELLING.                                             
REMARK   3   METHOD USED        : FLAT BULK SOLVENT MODEL                       
REMARK   3   SOLVENT RADIUS     : 1.11                                          
REMARK   3   SHRINKAGE RADIUS   : 0.90                                          
REMARK   3   K_SOL              : 0.30                                          
REMARK   3   B_SOL              : 56.99                                         
REMARK   3                                                                      
REMARK   3  ERROR ESTIMATES.                                                    
REMARK   3   COORDINATE ERROR (MAXIMUM-LIKELIHOOD BASED)     : 0.510            
REMARK   3   PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : 36.180           
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : 50.24                          
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 62.67                          
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : -12.34000                                            
REMARK   3    B22 (A**2) : -11.49000                                            
REMARK   3    B33 (A**2) : 23.84000                                             
REMARK   3    B12 (A**2) : 0.00000                                              
REMARK   3    B13 (A**2) : 0.00000                                              
REMARK   3    B23 (A**2) : 0.00000                                              
REMARK   3                                                                      
REMARK   3  TWINNING INFORMATION.                                               
REMARK   3   FRACTION: 0.2950                                                      
REMARK   3   OPERATOR: -H,-K,L                                               
REMARK   3                                                                      
REMARK   3  DEVIATIONS FROM IDEAL VALUES.                                       
REMARK   3                 RMSD          COUNT                                  
REMARK   3   BOND      :  0.059          59703                                  
REMARK   3   ANGLE     :  3.995          80640                                  
REMARK   3   CHIRALITY :  0.243           9800                                  
REMARK   3   PLANARITY :  0.013          10535                                  
REMARK   3   DIHEDRAL  : 24.960          22449                                  
REMARK   3                                                                      
REMARK   3  TLS DETAILS                                                         
REMARK   3   NUMBER OF TLS GROUPS  : 4                                          
REMARK   3   TLS GROUP : 1                                                      
REMARK   3    SELECTION: CHAIN A                                                
REMARK   3    ORIGIN FOR THE GROUP (A):  34.3280 -44.3362 -33.2464              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:  -0.3752 T22:  -0.2836                                     
REMARK   3      T33:  -0.1972 T12:  -0.0686                                     
REMARK   3      T13:   0.0888 T23:  -0.1454                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:  -0.0328 L22:  -0.0264                                     
REMARK   3      L33:  -0.0458 L12:  -0.0047                                     
REMARK   3      L13:   0.0289 L23:  -0.0435                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0220 S12:   0.7030 S13:   0.0888                       
REMARK   3      S21:  -0.7542 S22:  -0.0140 S23:  -0.0265                       
REMARK   3      S31:  -0.2584 S32:   0.0315 S33:   0.0000                       
REMARK   3   TLS GROUP : 2                                                      
REMARK   3    SELECTION: CHAIN B                                                
REMARK   3    ORIGIN FOR THE GROUP (A):  45.1940 -82.3594 -33.3841              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:  -0.0302 T22:  -0.0378                                     
REMARK   3      T33:  -0.0668 T12:  -0.0642                                     
REMARK   3      T13:   0.1450 T23:  -0.0811                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.0154 L22:   0.0032                                     
REMARK   3      L33:  -0.0145 L12:   0.0014                                     
REMARK   3      L13:   0.0441 L23:   0.0209                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0023 S12:   0.6259 S13:   0.1176                       
REMARK   3      S21:  -0.6677 S22:  -0.0510 S23:   0.0868                       
REMARK   3      S31:  -0.1498 S32:  -0.2360 S33:   0.0000                       
REMARK   3   TLS GROUP : 3                                                      
REMARK   3    SELECTION: CHAIN C                                                
REMARK   3    ORIGIN FOR THE GROUP (A):  81.9697 -97.2090 -33.4842              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:  -0.2480 T22:  -0.3700                                     
REMARK   3      T33:  -0.1970 T12:   0.0271                                     
REMARK   3      T13:   0.0948 T23:   0.1261                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:  -0.0431 L22:  -0.0280                                     
REMARK   3      L33:  -0.0440 L12:   0.0175                                     
REMARK   3      L13:   0.0465 L23:   0.0381                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0226 S12:   0.7182 S13:  -0.0052                       
REMARK   3      S21:  -0.7057 S22:  -0.0069 S23:   0.1273                       
REMARK   3      S31:   0.0400 S32:  -0.2722 S33:   0.0000                       
REMARK   3   TLS GROUP : 4                                                      
REMARK   3    SELECTION: CHAIN D                                                
REMARK   3    ORIGIN FOR THE GROUP (A): 116.5141 -77.7951 -33.2613              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:  -0.3864 T22:  -0.1961                                     
REMARK   3      T33:  -0.1626 T12:   0.0163                                     
REMARK   3      T13:   0.0020 T23:   0.1413                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:  -0.0288 L22:  -0.0282                                     
REMARK   3      L33:  -0.0395 L12:   0.0063                                     
REMARK   3      L13:  -0.0122 L23:   0.0401                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0178 S12:   0.6303 S13:  -0.0642                       
REMARK   3      S21:  -0.7512 S22:  -0.0110 S23:   0.0796                       
REMARK   3      S31:   0.1866 S32:  -0.1247 S33:   0.0000                       
REMARK   3                                                                      
REMARK   3  NCS DETAILS                                                         
REMARK   3   NUMBER OF NCS GROUPS : 3                                           
REMARK   3   NCS GROUP : 1                                                      
REMARK   3    NCS OPERATOR : 1                                                  
REMARK   3     REFERENCE SELECTION: CHAIN A AND (RESSEQ 2:525 )                 
REMARK   3     SELECTION          : CHAIN B AND (RESSEQ 2:525 )                 
REMARK   3     ATOM PAIRS NUMBER  : 3856                                        
REMARK   3     RMSD               : 0.214                                       
REMARK   3    NCS OPERATOR : 2                                                  
REMARK   3     REFERENCE SELECTION: CHAIN A AND (RESSEQ 2:525 )                 
REMARK   3     SELECTION          : CHAIN C AND (RESSEQ 2:525 )                 
REMARK   3     ATOM PAIRS NUMBER  : 3856                                        
REMARK   3     RMSD               : 0.214                                       
REMARK   3    NCS OPERATOR : 3                                                  
REMARK   3     REFERENCE SELECTION: CHAIN A AND (RESSEQ 2:525 )                 
REMARK   3     SELECTION          : CHAIN D AND (RESSEQ 2:525 )                 
REMARK   3     ATOM PAIRS NUMBER  : 3856                                        
REMARK   3     RMSD               : 0.186                                       
REMARK   3    NCS OPERATOR : 4                                                  
REMARK   3     REFERENCE SELECTION: CHAIN A AND (RESSEQ 2:525 )                 
REMARK   3     SELECTION          : CHAIN E AND (RESSEQ 2:525 )                 
REMARK   3     ATOM PAIRS NUMBER  : 3856                                        
REMARK   3     RMSD               : 0.213                                       
REMARK   3    NCS OPERATOR : 5                                                  
REMARK   3     REFERENCE SELECTION: CHAIN A AND (RESSEQ 2:525 )                 
REMARK   3     SELECTION          : CHAIN F AND (RESSEQ 2:525 )                 
REMARK   3     ATOM PAIRS NUMBER  : 3856                                        
REMARK   3     RMSD               : 0.226                                       
REMARK   3    NCS OPERATOR : 6                                                  
REMARK   3     REFERENCE SELECTION: CHAIN A AND (RESSEQ 2:525 )                 
REMARK   3     SELECTION          : CHAIN G AND (RESSEQ 2:525 )                 
REMARK   3     ATOM PAIRS NUMBER  : 3856                                        
REMARK   3     RMSD               : 0.214                                       
REMARK   3   NCS GROUP : 2                                                      
REMARK   3    NCS OPERATOR : 1                                                  
REMARK   3     REFERENCE SELECTION: CHAIN H AND (RESSEQ 2:525 )                 
REMARK   3     SELECTION          : CHAIN I AND (RESSEQ 2:525 )                 
REMARK   3     ATOM PAIRS NUMBER  : 3856                                        
REMARK   3     RMSD               : 0.224                                       
REMARK   3    NCS OPERATOR : 2                                                  
REMARK   3     REFERENCE SELECTION: CHAIN H AND (RESSEQ 2:525 )                 
REMARK   3     SELECTION          : CHAIN J AND (RESSEQ 2:525 )                 
REMARK   3     ATOM PAIRS NUMBER  : 3856                                        
REMARK   3     RMSD               : 0.231                                       
REMARK   3    NCS OPERATOR : 3                                                  
REMARK   3     REFERENCE SELECTION: CHAIN H AND (RESSEQ 2:525 )                 
REMARK   3     SELECTION          : CHAIN K AND (RESSEQ 2:525 )                 
REMARK   3     ATOM PAIRS NUMBER  : 3856                                        
REMARK   3     RMSD               : 0.203                                       
REMARK   3    NCS OPERATOR : 4                                                  
REMARK   3     REFERENCE SELECTION: CHAIN H AND (RESSEQ 2:525 )                 
REMARK   3     SELECTION          : CHAIN L AND (RESSEQ 2:525 )                 
REMARK   3     ATOM PAIRS NUMBER  : 3856                                        
REMARK   3     RMSD               : 0.215                                       
REMARK   3    NCS OPERATOR : 5                                                  
REMARK   3     REFERENCE SELECTION: CHAIN H AND (RESSEQ 2:525 )                 
REMARK   3     SELECTION          : CHAIN M AND (RESSEQ 2:525 )                 
REMARK   3     ATOM PAIRS NUMBER  : 3856                                        
REMARK   3     RMSD               : 0.239                                       
REMARK   3    NCS OPERATOR : 6                                                  
REMARK   3     REFERENCE SELECTION: CHAIN H AND (RESSEQ 2:525 )                 
REMARK   3     SELECTION          : CHAIN N AND (RESSEQ 2:525 )                 
REMARK   3     ATOM PAIRS NUMBER  : 3856                                        
REMARK   3     RMSD               : 0.227                                       
REMARK   3   NCS GROUP : 3                                                      
REMARK   3    NCS OPERATOR : 1                                                  
REMARK   3     REFERENCE SELECTION: CHAIN O AND (RESSEQ 1:97 )                  
REMARK   3     SELECTION          : CHAIN P AND (RESSEQ 1:97 )                  
REMARK   3     ATOM PAIRS NUMBER  : 728                                         
REMARK   3     RMSD               : 0.207                                       
REMARK   3    NCS OPERATOR : 2                                                  
REMARK   3     REFERENCE SELECTION: CHAIN O AND (RESSEQ 1:97 )                  
REMARK   3     SELECTION          : CHAIN Q AND (RESSEQ 1:97 )                  
REMARK   3     ATOM PAIRS NUMBER  : 728                                         
REMARK   3     RMSD               : 0.211                                       
REMARK   3    NCS OPERATOR : 3                                                  
REMARK   3     REFERENCE SELECTION: CHAIN O AND (RESSEQ 1:97 )                  
REMARK   3     SELECTION          : CHAIN R AND (RESSEQ 1:97 )                  
REMARK   3     ATOM PAIRS NUMBER  : 728                                         
REMARK   3     RMSD               : 0.196                                       
REMARK   3    NCS OPERATOR : 4                                                  
REMARK   3     REFERENCE SELECTION: CHAIN O AND (RESSEQ 1:97 )                  
REMARK   3     SELECTION          : CHAIN S AND (RESSEQ 1:97 )                  
REMARK   3     ATOM PAIRS NUMBER  : 728                                         
REMARK   3     RMSD               : 0.200                                       
REMARK   3    NCS OPERATOR : 5                                                  
REMARK   3     REFERENCE SELECTION: CHAIN O AND (RESSEQ 1:97 )                  
REMARK   3     SELECTION          : CHAIN T AND (RESSEQ 1:97 )                  
REMARK   3     ATOM PAIRS NUMBER  : 728                                         
REMARK   3     RMSD               : 0.214                                       
REMARK   3    NCS OPERATOR : 6                                                  
REMARK   3     REFERENCE SELECTION: CHAIN O AND (RESSEQ 1:97 )                  
REMARK   3     SELECTION          : CHAIN U AND (RESSEQ 1:97 )                  
REMARK   3     ATOM PAIRS NUMBER  : 728                                         
REMARK   3     RMSD               : 0.205                                       
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      

Template/example 2 (Xray/Neutron hybrid)

REMARK   3 REFINEMENT.
REMARK   3   PROGRAM     : PHENIX (PHENIX.REFINE)
REMARK   3   AUTHORS     : PAUL ADAMS,PAVEL AFONINE,VICENT CHEN,IAN
REMARK   3               : DAVIS,KRESHNA GOPAL,RALF GROSSE-
REMARK   3               : KUNSTLEVE,LI-WEI HUNG,ROBERT IMMORMINO,
REMARK   3               : TOM IOERGER,AIRLIE MCCOY,ERIK MCKEE,NIGEL
REMARK   3               : MORIARTY,REETAL PAI,RANDY READ,JANE
REMARK   3               : RICHARDSON,DAVID RICHARDSON,TOD ROMO,JIM
REMARK   3               : SACCHETTINI,NICHOLAS SAUTER,JACOB SMITH,
REMARK   3               : LAURENT STORONI,TOM TERWILLIGER,PETER
REMARK   3               : ZWART
REMARK   3
REMARK   3  X-RAY DATA.
REMARK   3
REMARK   3    REFINEMENT TARGET : ML
REMARK   3
REMARK   3  DATA USED IN REFINEMENT.
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 1.75
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 33.56
REMARK   3   MIN(FOBS/SIGMA_FOBS)              : 1.330
REMARK   3   COMPLETENESS FOR RANGE        (%) : 98.8
REMARK   3   NUMBER OF REFLECTIONS             : 31524
REMARK   3
REMARK   3  FIT TO DATA USED IN REFINEMENT.
REMARK   3   R VALUE     (WORKING + TEST SET) : 0.132
REMARK   3   R VALUE            (WORKING SET) : 0.129
REMARK   3   FREE R VALUE                     : 0.166
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 9.360
REMARK   3   FREE R VALUE TEST SET COUNT      : 2952
REMARK   3
REMARK   3  FIT TO DATA USED IN REFINEMENT (IN BINS).
REMARK   3   BIN  RESOLUTION RANGE  COMPL.    NWORK NFREE   RWORK  RFREE
REMARK   3     1 33.5691 -  4.8295    0.99     1424   130  14.0900 17.9800
REMARK   3     2  4.8295 -  3.8351    1.00     1420   125  10.3500 11.3600
REMARK   3     3  3.8351 -  3.3508    1.00     1378   129  10.5000 12.4600
REMARK   3     4  3.3508 -  3.0447    1.00     1413   122  11.7500 13.7300
REMARK   3     5  3.0447 -  2.8265    1.00     1385   138  11.9800 16.9100
REMARK   3     6  2.8265 -  2.6600    1.00     1384   131  12.7800 16.5000
REMARK   3     7  2.6600 -  2.5268    1.00     1351   162  12.1800 17.9600
REMARK   3     8  2.5268 -  2.4168    1.00     1394   137  12.3800 15.7200
REMARK   3     9  2.4168 -  2.3238    1.00     1381   130  12.3100 15.4300
REMARK   3    10  2.3238 -  2.2437    1.00     1385   142  12.5900 17.5500
REMARK   3    11  2.2437 -  2.1735    1.00     1368   123  12.0600 18.7300
REMARK   3    12  2.1735 -  2.1114    1.00     1377   143  11.8600 15.5300
REMARK   3    13  2.1114 -  2.0558    1.00     1337   171  11.3000 16.9600
REMARK   3    14  2.0558 -  2.0057    1.00     1353   143  11.9200 15.9400
REMARK   3    15  2.0057 -  1.9601    0.99     1386   144  12.2000 16.0500
REMARK   3    16  1.9601 -  1.9184    1.00     1340   136  12.9800 19.2100
REMARK   3    17  1.9184 -  1.8800    1.00     1380   142  13.7700 21.1700
REMARK   3    18  1.8800 -  1.8445    1.00     1371   141  14.1400 18.2000
REMARK   3    19  1.8445 -  1.8116    1.00     1344   172  15.5900 22.0300
REMARK   3    20  1.8116 -  1.7809    0.99     1321   158  16.7800 22.1500
REMARK   3    21  1.7809 -  1.7522    0.79     1080   133  20.5300 25.6900
REMARK   3
REMARK   3  BULK SOLVENT MODELLING.
REMARK   3   METHOD USED        : FLAT BULK SOLVENT MODEL
REMARK   3   SOLVENT RADIUS     : 1.11
REMARK   3   SHRINKAGE RADIUS   : 0.90
REMARK   3   K_SOL              : 0.35
REMARK   3   B_SOL              : 29.39
REMARK   3
REMARK   3  ERROR ESTIMATES.
REMARK   3   COORDINATE ERROR (MAXIMUM-LIKELIHOOD BASED)     : 0.190
REMARK   3   PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : 15.390
REMARK   3
REMARK   3  B VALUES.
REMARK   3   FROM WILSON PLOT           (A**2) : 17.52
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : NULL
REMARK   3   OVERALL ANISOTROPIC B VALUE.
REMARK   3    B11 (A**2) : 5.33780
REMARK   3    B22 (A**2) : 5.45600
REMARK   3    B33 (A**2) : 4.24070
REMARK   3    B12 (A**2) : 0.00000
REMARK   3    B13 (A**2) : 0.43090
REMARK   3    B23 (A**2) : 0.00000
REMARK   3
REMARK   3  TWINNING INFORMATION.
REMARK   3   FRACTION: NULL
REMARK   3   OPERATOR: NULL
REMARK   3
REMARK   3  DEVIATIONS FROM IDEAL VALUES.
REMARK   3                 RMSD          COUNT
REMARK   3   BOND      :   NULL           NULL
REMARK   3   ANGLE     :   NULL           NULL
REMARK   3   CHIRALITY :   NULL           NULL
REMARK   3   PLANARITY :   NULL           NULL
REMARK   3   DIHEDRAL  :   NULL           NULL
REMARK   3
REMARK   3  TLS DETAILS
REMARK   3   NUMBER OF TLS GROUPS  : NULL
REMARK   3
REMARK   3  NCS DETAILS
REMARK   3   NUMBER OF NCS GROUPS : NULL
REMARK   3
REMARK   3  OTHER REFINEMENT REMARKS: NULL
REMARK   3
REMARK   3  NEUTRON DATA.
REMARK   3
REMARK   3    REFINEMENT TARGET : ML
REMARK   3
REMARK   3  DATA USED IN REFINEMENT.
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 2.19
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 40.11
REMARK   3   MIN(FOBS/SIGMA_FOBS)              : 1.530
REMARK   3   COMPLETENESS FOR RANGE        (%) : 72.8
REMARK   3   NUMBER OF REFLECTIONS             : 11884
REMARK   3
REMARK   3  FIT TO DATA USED IN REFINEMENT.
REMARK   3   R VALUE     (WORKING + TEST SET) : 0.260
REMARK   3   R VALUE            (WORKING SET) : 0.257
REMARK   3   FREE R VALUE                     : 0.291
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 8.350
REMARK   3   FREE R VALUE TEST SET COUNT      : 992
REMARK   3
REMARK   3  FIT TO DATA USED IN REFINEMENT (IN BINS).
REMARK   3   BIN  RESOLUTION RANGE  COMPL.    NWORK NFREE   RWORK  RFREE
REMARK   3     1 40.1164 -  4.1959    0.93     2018   176  19.7800 20.5900
REMARK   3     2  4.1959 -  3.3309    0.89     1915   175  21.1000 25.3500
REMARK   3     3  3.3309 -  2.9100    0.78     1669   152  25.7100 30.8200
REMARK   3     4  2.9100 -  2.6440    0.70     1475   141  26.7100 30.7500
REMARK   3     5  2.6440 -  2.4545    0.64     1350   133  28.7700 33.5100
REMARK   3     6  2.4545 -  2.3098    0.60     1269   117  30.9500 33.6400
REMARK   3     7  2.3098 -  2.1942    0.56     1196    98  32.3200 36.3200
REMARK   3
REMARK   3  BULK SOLVENT MODELLING.
REMARK   3   METHOD USED        : FLAT BULK SOLVENT MODEL
REMARK   3   SOLVENT RADIUS     : 1.11
REMARK   3   SHRINKAGE RADIUS   : 0.90
REMARK   3   K_SOL              : 0.53
REMARK   3   B_SOL              : 82.90
REMARK   3
REMARK   3  ERROR ESTIMATES.
REMARK   3   COORDINATE ERROR (MAXIMUM-LIKELIHOOD BASED)     : 0.450
REMARK   3   PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : 26.920
REMARK   3
REMARK   3  B VALUES.
REMARK   3   FROM WILSON PLOT           (A**2) : NULL
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : NULL
REMARK   3   OVERALL ANISOTROPIC B VALUE.
REMARK   3    B11 (A**2) : -0.70340
REMARK   3    B22 (A**2) : -6.62540
REMARK   3    B33 (A**2) : -7.07190
REMARK   3    B12 (A**2) : -0.00000
REMARK   3    B13 (A**2) : -1.25130
REMARK   3    B23 (A**2) : -0.00000
REMARK   3
REMARK   3  TWINNING INFORMATION.
REMARK   3   FRACTION: NULL
REMARK   3   OPERATOR: NULL
REMARK   3
REMARK   3  DEVIATIONS FROM IDEAL VALUES.
REMARK   3                 RMSD          COUNT
REMARK   3   BOND      :  0.018           5216
REMARK   3   ANGLE     :  1.759           9458
REMARK   3   CHIRALITY :  0.160            392
REMARK   3   PLANARITY :  0.011            779
REMARK   3   DIHEDRAL  : 25.100           1363
REMARK   3
REMARK   3  TLS DETAILS
REMARK   3   NUMBER OF TLS GROUPS  : NULL
REMARK   3
REMARK   3  NCS DETAILS
REMARK   3   NUMBER OF NCS GROUPS : NULL
REMARK   3
REMARK   3  OTHER REFINEMENT REMARKS: NULL


Refinement using BUSTER-TNT

Template/Example

REMARK   3
REMARK   3 REFINEMENT.
REMARK   3   PROGRAM     : BUSTER-TNT 2.7.0
REMARK   3   AUTHORS     : BRICOGNE,BLANC,BRANDL,FLENSBURG,KELLER,
REMARK   3               : PACIOREK,ROVERSI,SMART,VONRHEIN,WOMACK;
REMARK   3               : MATTHEWS,TEN EYCK,TRONRUD
REMARK   3
REMARK   3  DATA USED IN REFINEMENT.
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 3.00
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 29.85
REMARK   3   DATA CUTOFF            (SIGMA(F)) : 0.0
REMARK   3   COMPLETENESS FOR RANGE        (%) : 99.10
REMARK   3   NUMBER OF REFLECTIONS             : 26306
REMARK   3
REMARK   3  FIT TO DATA USED IN REFINEMENT.
REMARK   3   CROSS-VALIDATION METHOD           : THROUGHOUT
REMARK   3   FREE R VALUE TEST SET SELECTION   : RANDOM
REMARK   3   R VALUE      (WORKING + TEST SET) : 0.1816
REMARK   3   R VALUE             (WORKING SET) : 0.1750
REMARK   3   FREE R VALUE                      : 0.2442
REMARK   3   FREE R VALUE TEST SET SIZE    (%) : 9.64
REMARK   3   FREE R VALUE TEST SET COUNT       : 2536
REMARK   3   ESTIMATED ERROR OF FREE R VALUE   : NULL
REMARK   3
REMARK   3  FIT IN THE HIGHEST RESOLUTION BIN.
REMARK   3   TOTAL NUMBER OF BINS USED               : 13
REMARK   3   BIN RESOLUTION RANGE HIGH   (ANGSTROMS) : 3.00
REMARK   3   BIN RESOLUTION RANGE LOW    (ANGSTROMS) : 3.12
REMARK   3   BIN COMPLETENESS (WORKING+TEST)     (%) : 99.10
REMARK   3   REFLECTIONS IN BIN (WORKING + TEST SET) : 2852
REMARK   3   BIN R VALUE        (WORKING + TEST SET) : 0.2262
REMARK   3   REFLECTIONS IN BIN        (WORKING SET) : 2544
REMARK   3   BIN R VALUE               (WORKING SET) : 0.2148
REMARK   3   BIN FREE R VALUE                        : 0.3255
REMARK   3   BIN FREE R VALUE TEST SET SIZE      (%) : 10.80
REMARK   3   BIN FREE R VALUE TEST SET COUNT         : 308
REMARK   3   ESTIMATED ERROR OF BIN FREE R VALUE     : NULL
REMARK   3
REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.
REMARK   3   PROTEIN ATOMS       : 7507
REMARK   3   NUCLEIC ACID ATOMS  : 0
REMARK   3   HETEROGEN ATOMS     : 0
REMARK   3   SOLVENT ATOMS       : 0
REMARK   3
REMARK   3  B VALUES.
REMARK   3   FROM WILSON PLOT           (A**2) : 71.99
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 45.07
REMARK   3   OVERALL ANISOTROPIC B VALUE.
REMARK   3    B11 (A**2) :    0.1789
REMARK   3    B22 (A**2) :    0.1789
REMARK   3    B33 (A**2) :   -0.3578
REMARK   3    B12 (A**2) :    0.0000
REMARK   3    B13 (A**2) :    0.0000
REMARK   3    B23 (A**2) :    0.0000
REMARK   3
REMARK   3  ESTIMATED COORDINATE ERROR.
REMARK   3   ESD FROM LUZZATI PLOT                    (A) : 0.280
REMARK   3   DPI (BLOW EQ-10) BASED ON R VALUE        (A) : 0.354
REMARK   3   DPI (BLOW EQ-9) BASED ON FREE R VALUE    (A) : 0.216
REMARK   3   DPI (CRUICKSHANK) BASED ON R VALUE       (A) : 0.304
REMARK   3   DPI (CRUICKSHANK) BASED ON FREE R VALUE  (A) : 0.209
REMARK   3
REMARK   3   REFERENCES: BLOW, D. (2002) ACTA CRYST D58, 792-797
REMARK   3               CRUICKSHANK, D.W.J. (1999) ACTA CRYST D55, 583-601
REMARK   3
REMARK   3  CORRELATION COEFFICIENTS.
REMARK   3   CORRELATION COEFFICIENT FO-FC      : NULL
REMARK   3   CORRELATION COEFFICIENT FO-FC FREE : NULL
REMARK   3
REMARK   3  NUMBER OF GEOMETRIC FUNCTION TERMS DEFINED : 15
REMARK   3   TERM                          COUNT    WEIGHT   FUNCTION.
REMARK   3    BOND LENGTHS              :   7680 ;   2.00 ;  HARMONIC
REMARK   3    BOND ANGLES               :  10408 ;   2.00 ;  HARMONIC
REMARK   3    TORSION ANGLES            :   1732 ;   2.00 ;  SINUSOIDAL
REMARK   3    TRIGONAL CARBON PLANES    :    198 ;   2.00 ;  HARMONIC
REMARK   3    GENERAL PLANES            :   1079 ;   5.00 ;  HARMONIC
REMARK   3    ISOTROPIC THERMAL FACTORS :   7680 ;  20.00 ;  HARMONIC
REMARK   3    BAD NON-BONDED CONTACTS   :   NULL ;   NULL ;  NULL
REMARK   3    IMPROPER TORSIONS         :   NULL ;   NULL ;  NULL
REMARK   3    PSEUDOROTATION ANGLES     :   NULL ;   NULL ;  NULL
REMARK   3    CHIRAL IMPROPER TORSION   :    990 ;   5.00 ;  SEMIHARMONIC
REMARK   3    SUM OF OCCUPANCIES        :   NULL ;   NULL ;  NULL
REMARK   3    UTILITY DISTANCES         :   NULL ;   NULL ;  NULL
REMARK   3    UTILITY ANGLES            :   NULL ;   NULL ;  NULL
REMARK   3    UTILITY TORSION           :   NULL ;   NULL ;  NULL
REMARK   3    IDEAL-DIST CONTACT TERM   :   9135 ;   4.00 ;  SEMIHARMONIC
REMARK   3
REMARK   3  RMS DEVIATIONS FROM IDEAL VALUES.
REMARK   3    BOND LENGTHS                       (A) :    0.012
REMARK   3    BOND ANGLES                  (DEGREES) :     1.06
REMARK   3    PEPTIDE OMEGA TORSION ANGLES (DEGREES) :     4.34
REMARK   3    OTHER TORSION ANGLES         (DEGREES) :    26.08
REMARK   3
REMARK   3  TLS DETAILS.
REMARK   3   NUMBER OF TLS GROUPS  : 3
REMARK   3   TLS GROUP : 1
REMARK   3    SELECTION: (alphanumerical text here, { or | not allowed)
REMARK   3    ORIGIN FOR THE GROUP (A):   77.0443   19.4729   -5.2350
REMARK   3    T TENSOR
REMARK   3     T11:    0.0000 T22:    0.0000
REMARK   3     T33:    0.0000 T12:    0.0000
REMARK   3     T13:    0.0000 T23:    0.0000
REMARK   3    L TENSOR
REMARK   3     L11:    0.1106 L22:    1.0233
REMARK   3     L33:    0.6541 L12:   -0.4855
REMARK   3     L13:    0.0884 L23:   -0.7511
REMARK   3    S TENSOR
REMARK   3     S11:   -0.0061 S12:   -0.0010 S13:    0.0041
REMARK   3     S21:    0.0098 S22:    0.0044 S23:   -0.0029
REMARK   3     S31:   -0.0016 S32:    0.0018 S33:    0.0017
...

REMARK   3  OTHER REFINEMENT REMARKS: A MET-INHIBITION PROTOCOL WAS USED FOR
REMARK   3   SELENOMETHIONINE INCORPORATION DURING PROTEIN EXPRESSION. THE
REMARK   3   OCCUPANCY OF THE SE ATOMS IN THE MSE RESIDUES WAS REDUCED TO
REMARK   3   0.75 FOR THE REDUCED SCATTERING POWER DUE TO PARTIAL S-MET
REMARK   3   INCORPORATION.
REMARK   3   IDEAL-DIST CONTACT TERM CONTACT SETUP. RESIDUE TYPES WITHOUT
REMARK   3   CCP4 ATOM TYPE IN LIBRARY=CSS PQA. NUMBER OF ATOMS WITH PROPER
REMARK   3   CCP4 ATOM TYPE=9.
REMARK   3   NUMBER WITH APPROX DEFAULT CCP4 ATOM TYPE=34. NUMBER TREATED BY
REMARK   3   BAD NON-BONDED CONTACTS=1.


Example for Solution Scattering

REMARK   3 
REMARK   3 REFINEMENT.                                     
REMARK   3   PROGRAM     : INSIGHT II 98.0                    
REMARK   3   AUTHORS     : MSI
REMARK   3                                                     
REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.   
REMARK   3   PROTEIN ATOMS            : 1213                   
REMARK   3   NUCLEIC ACID ATOMS       : 0                      
REMARK   3   HETEROGEN ATOMS          : 0                      
REMARK   3   SOLVENT ATOMS            : 0                      
REMARK   3                                                     
REMARK   3  OTHER REFINEMENT REMARKS: DISCOVER WAS USED FOR ENERGY
REMARK   3   MINIMISATION


Non-diffraction studies

Until standard refinement remarks are adopted for non-diffraction studies, refinement
details will appear in REMARK 3 formatted in free text, beginning on the sixth line
of the remark.

Template

         1         2         3         4         5         6         7         8
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REMARK   3 
REMARK   3 REFINEMENT.                                                
REMARK   3   PROGRAM     : 
REMARK   3   AUTHORS     : 
REMARK   3                                                            
REMARK   3 FREE TEXT                                     

Example

REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : CNSSOLVE 1.1, X-PLOR 2.11.2, PROCHECK NMR 3.51,      
REMARK   3                 MOLPROBITY 3.01, QUEEN 1.1, PSVS 1.3                 
REMARK   3   AUTHORS     : BRUNGER, ET. AL. (CNSSOLVE), CLORE ET. AL. (X-       
REMARK   3                 PLOR), LASKOWSKI, MACARTHUR (PROCHECK NMR),          
REMARK   3                 LOVELL, RICHARDSON ET. AL. (MOLPROBITY),             
REMARK   3                 NABUURS, VUISTER (QUEEN), BHATTACHARYA,              
REMARK   3                 MONTELIONE (PSVS)                                    
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NOESY ASSIGNMENT MADE WITH ITERATIVE      
REMARK   3  METHOD USING CNS, HYPER (DIHEDRAL) AND DYANA FOLLOWED BY NIH-       
REMARK   3  XPLOR FOR SIMMULATED ANNEALING MD. CONVERGED STRUCTURES WERE        
REMARK   3  FURTHER MINIMIZED USING CNS IN EXPLICIT H2O SHELL (NILGES           
REMARK   3  PROTOCOL). FULL LENGTH SEQUENCE WAS CARRIED THROUGH THE             
REMARK   3  REFINEMENT PROTOCOL. COORDINATES FROM DISORDERED REGIONS,           
REMARK   3  INCLUDING HEXHIS TAG, WERE NOT REPORTED. STRUCTURE IS BASED ON      
REMARK   3  439 CONSTRAINTS (216 LONG RANGE), 43 DIHEDRAL AND 20 H-BOND.    


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