Depositors using REFMAC should make sure that the ATOM records contain the full (and not residual) B factor.
When using TLS refinement, the keyword "tlsout addu" should be added in the final round of refinement to produce a coordinate file containing the full B factor. The latest REFMAC interface has a button "Add TLS contribution to XYZOUT" in the folder TLS Parameters which will add this keyword.
If depositors have finished the final round of refinement without including "tlsout addu" keywords, and do not see ANISOU records in the coordinates, only the residual B factor has been generated in the coordinate file. For this situation, the residual B factor needs to be updated to the full B factor in order to properly run validation checks, and the two following update options are given:
Further information can be found at the CCP4 Wiki.
Question, Comments, and suggestions should be sent to firstname.lastname@example.org or through the use of the communication interface in the deposition system.