期刊
STRUCTURE
卷 23, 期 2, 页码 425-434出版社
CELL PRESS
DOI: 10.1016/j.str.2014.11.014
关键词
-
资金
- Lichtenberg program of the Volkswagen Foundation
- Japan Society for the Promotion of Science
Nuclear magnetic resonance (NMR) structures are represented by bundles of conformers calculated from different randomized initial structures using identical experimental input data. The spread among these conformers indicates the precision of the atomic coordinates. However, there is as yet no reliable measure of structural accuracy, i.e., how close NMR conformers are to the rue'' structure. Instead, the precision of structure bundles is widely (mis) interpreted as a measure of structural quality. Attempts to increase precision often overestimate accuracy by tight bundles of high precision but much lower accuracy. To overcome this problem, we introduce a protocol for NMR structure determination with the software package CYANA, which produces, like the traditional method, bundles of conformers in agreement with a common set of conformational restraints but with a realistic precision that is, throughout a variety of proteins and NMR data sets, a much better estimate of structural accuracy than the precision of conventional structure bundles.
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