[3dem] Paper Published on NMR Restraint Validation

[Justin Flatt]

We are pleased to announce the publication of this manuscript, 
addressing the 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 present 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) _Structure_ 32, 1-14: doi: 10.1016/j.str.2024.02.011 [1]

The 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.



Links:
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[1] https://urldefense.com/v3/__https://doi.org/10.1016/j.str.2024.02.011__;!!Mih3wA!F4SUEHuxa6ozqxfym9qeyZc3jkDnhhTFbc4zchZNklGo760E5jO_tgjheh2visyFM6KBbZxYnkCPaRZ5dTTrAVW2$ 
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