wwPDB 2019 News


02/13/2019 Conclusion of ORI Misconduct Review Results in Obsoletion of PDB Structures, Paper Retractions
01/02/2019 Time-stamped Copies of the PDB Archive Available


Conclusion of ORI Misconduct Review Results in Obsoletion of PDB Structures, Paper Retractions

In 2018, The Office of Research Integrity (ORI) of the U.S. Department of Health and Human Services announced their final Research Misconduct Finding in the case of H.M. Krishna Murthy. It was found that Murthy reported falsified and/or fabricated research in 10 journal publications and 12 corresponding PDB structures. While the ORI was gathering and evaluating evidence in this case, 5 Murthy structures in the PDB were obsoleted in accord with wwPDB policies, in response to retraction of 4 journal publications. Following a formal request from ORI, received on April 23rd 2018, the remaining 7 Murthy structures in the PDB were obsoleted, again in accord with wwPDB policies. ORI conduct within its investigations is designed to ensure due process for individuals accused of research misconduct, and strict confidentiality is maintained throughout. Only (the final?) findings of research misconduct are made public.

In December 2009, the University of Alabama at Birmingham (UAB) announced that it planned to retract 12 PDB entries and 10 related publications authored by H.M. Krishna Murthy, in his capacity as Principal Investigator and UAB employee. Following wwPDB review of structures at the request of UAB and in accord with wwPDB policy, 5 of the structures were obsoleted upon retraction of the related publications by the journals. Following wwPDB review of structures at the request of UAB and in accord with wwPDB policy, the remaining 7 structures were obsoleted upon receipt of the ORI request.

Since that time, the 5 publications associated with the 7 structures have been retracted by the journals. A detailed PDB history of this case is available.

  • RETRACTED: Crystal structure of a complement control protein that regulates both pathways of complement activation and binds heparan sulfate proteoglycans (2001) Cell 104, 301-311 doi: 10.1016/S0092-8674(01)00214-8
  • Retraction of "Structures of Apolipoprotein A-II and a Lipid-Surrogate Complex Provide Insights into Apolipoprotein-Lipid Interactions" (2018) Biochemistry 57, 6044 doi: 10.1021/acs.biochem.8b00956
  • Retraction for Ganesh et al., Structure of vaccinia complement protein in complex with heparin and potential implications for complement regulation (2018) Proc Natl Acad Sci USA 115, E6965 doi: 10.1073/pnas.1806429115
  • Retraction of "Structural Basis for Antagonism by Suramin of Heparin Binding to Vaccinia Complement Protein" (2018) Biochemistry 57, 6043 doi: 10.1021/acs.biochem.8b00955
  • Retraction for Ajees et al., Crystal structure of human apolipoprotein A-I: Insights into its protective effect against cardiovascular diseases (2018) Proc Natl Acad Sci USA 115, E6966 doi: 10.1073/pnas.1806430115

Structure Validation and the Role of the PDB as an Archival Data Resource

The PDB is an archival resource that stores, annotates, and disseminates structure models and their related experimental data. The wwPDB has convened expert, community-driven Validation Task Forces for X-ray (in 2008), NMR (in 2009), and (in collaboration with the EMDataBank) Cryo-EM (in 2010) to advise on the most suitable criteria to use for validating structure entries (model, experimental data, and fit of model to data) when they are deposited. Recommendations of these validation task forces have been implemented as part of the wwPDB OneDep system for deposition, annotation, and validation of PDB structures.

The results of these wwPDB validation procedures are captured in a report that is provided to depositors and can be transmitted by them to the journal to which the corresponding manuscript is submitted. Availability of such a report greatly facilitates assessment of the reliability of structural data and its interpretation by journal editors and referees alike. The wwPDB has urged journals publishing structural data on biological macromolecules to require submission of the wwPDB validation report together with the manuscript. The continuing mission of the wwPDB partners is to safeguard the integrity and improve the quality of the structural archive, with the support of the international structural biology community.

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Time-stamped Copies of the PDB Archive Available

A snapshot of the PDB archive (ftp://ftp.wwpdb.org) as of January 1, 2019 has been added to ftp://snapshots.wwpdb.org and ftp://snapshots.pdbj.org. Snapshots have been archived annually since 2005 to provide readily identifiable data sets for research on the PDB archive.

The directory 20190101 includes the 147,610 experimentally-determined structure and experimental data available at that time. Atomic coordinate and related metadata are available in PDBx/mmCIF, PDB, and XML file formats. The date and time stamp of each file indicates the last time the file was modified. The snapshot is 1,529 GB.