[wwPDB] Preprint Published on NMR Restraint Validation

This manuscript addresses this challenge of validation of experimental biomolecular NMR structures against restraint data. The NMR exchange (NEF) and NMR-STAR formats provide a standardized approach for representing commonly used NMR restraints. Using these restraint formats, a standardized validation system for assessing structural models of biopolymers against restraints has been developed and implemented in the wwPDB OneDep data harvesting system. The resulting wwPDB Restraint Violation Report provides a model vs data assessment of biomolecule structures determined using distance and dihedral restraints, with extensions to other restraint types currently being implemented. These tools are useful for assessing NMR models, as well as for assessing biomolecular structure predictions based on distance restraints. We presented the rationale for model-vs-data restraint validation by the wwPDB, together with summary of validation tools and reports for NMR distance and dihedral restraints that have been developed, as implemented in the wwPDB validation pipeline and recommended by the wwPDB NMR-VTF committee.

Restraint Validation of Biomolecular Structures Determined by NMR in the Protein Data Bank
Kumaran Baskaran, Eliza Ploskon, Roberto Tejero, Masashi Yokochi, Deborah Harrus, Yuhe Liang, Ezra Peisach, Irina Persikova, Theresa A Ramelot, Monica Sekharan, James Tolchard, John D Westbrook, Benjamin Bardiaux, Charles Schwieters, Ardan Patwardhan, Sameer Velankar, Stephen K Burley, Genji Kurisu, Jeffrey C Hoch, Gaetano T Montelione, Geerten W Vuister, Jasmine Y Young
(2024) bioRxiv 2024.01.15.575520; doi: 10.1101/2024.01.15.575520

wwPDB plans to further enhance validation report by providing model-vs-data quality assessment for other kinds of restraints based on community recommendation and improve data representation on structures with multiple conformation states.

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