Definition of a new information-based per-residue quality parameter.
For biomolecular NMR structures typically only a poor correspondence is observed between statistics derived from the experimental input data and structural quality indicators obtained from the structure ensembles. Here, we investigate the relationship between the amount of available NMR data and structure quality. By generating datasets with a predetermined information content and evaluating the quality of the resulting structure ensembles we show that there is, in contrast to previous findings, a linear relation between the information contained in experimental data and structural quality. From this relation, a new quality parameter is derived that provides direct insight, on a per-residue basis, into the extent to which structural quality is governed by the experimental input data.
Nabuurs
Sander B
SB
Center for Molecular and Biomolecular Informatics, NCMLS, Radboud University Nijmegen, Toernooiveld 1, 6525, ED, Nijmegen, The Netherlands.
Krieger
Elmar
E
Spronk
Chris A E M
CA
Nederveen
Aart J
AJ
Vriend
Gert
G
Vuister
Geerten W
GW
D000818:Animals; D006801:Humans; D019906:Nuclear Magnetic Resonance, Biomolecular; D010455:Peptides / Q000737:chemistry*; D017434:Protein Structure, Tertiary; D011506:Proteins / Q000737:chemistry*
D010455:Peptides; D011506:Proteins