| Affiliation: | (1) Center for Molecular and Biomolecular Informatics, NCMLS, Radboud University Nijmegen, Toernooiveld 1, 6525, ED, Nijmegen, The Netherlands;(2) Department of NMR spectroscopy, University of Utrecht, Padualaan 8, 3584, CH, Utrecht, The Netherlands;(3) Department of Biophysical Chemistry, IMM, Radboud University Nijmegen, Toernooiveld 1, 6525, ED, Nijmegen, The Netherlands |
| Abstract: | 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. |
