NRG-CING: integrated validation reports of remediated experimental biomolecular NMR data and coordinates in wwPDB.

ABSTRACT: For many macromolecular NMR ensembles from the Protein Data Bank (PDB) the experiment-based restraint lists are available, while other experimental data, mainly chemical shift values, are often available from the BioMagResBank. The accuracy and precision of the coordinates in these macromolecular NMR ensembles can be improved by recalculation using the available experimental data and present-day software. Such efforts, however, generally fail on half of all NMR ensembles due to the syntactic and semantic heterogeneity of the underlying data and the wide variety of formats used for their deposition. We have combined the remediated restraint information from our NMR Restraints Grid (NRG) database with available chemical shifts from the BioMagResBank and the Common Interface for NMR structure

SUBMITTER: Doreleijers JF 

PROVIDER: S-EPMC3245154 | biostudies-literature | 2012 Jan

REPOSITORIES: biostudies-literature