News
NMR Restraints Validation Now Available Through OneDep
12/06 
wwPDB validation reports provided in OneDep now include restraints validation for NMR entries to help users identify potential discrepancies in their data.
Recommendations from the wwPDB NMR Validation Task Force (VTF) on how restraints data should be validated have been published (10.1016/j.str.2013.07.021). Since then, wwPDB has been working with the NMR community to develop the NMR Exchange Format (NEF) dictionary (10.1038/nsmb.3041) to enable validation of restraints data.
In March 2020, OneDep was configured to accept NMR experimental data (chemical shifts and restraints) as a single file, either in NMR-STAR or NEF format. Now, NMR restraints data validation has been incorporated into the wwPDB validation package. Validation Reports generated in OneDep have been extended to include NMR restraints analysis in when restraints are deposited in either NEF or NMR-STAR format.
The contents of restraints analysis in the wwPDB validation reports include conformationally restricting restraints, residual restraint violations, average number of distance and dihedral angle restraint violations per model, and distance and dihedral angle violation analysis for each model and ensemble with graphical and tabular statistics.
These features should help both depositors and users to identify potential errors in NMR data.
Additional information about validation reports for NMR entries is available.
If you have any questions or queries about wwPDB validation, then please contact us at [email protected].
Distribution of distance restraints and violations
Distribution of dihedral-angles and violations.
