Estimation of uncertainties in X‐ray refinement results by use of perturbed structures
作者:
John Kuriyan,
Martin Karplus,
Gregory A. Petsko,
期刊:
Proteins: Structure, Function, and Bioinformatics
(WILEY Available online 1987)
卷期:
Volume 2,
issue 1
页码: 1-12
ISSN:0887-3585
年代: 1987
DOI:10.1002/prot.340020102
出版商: Wiley Subscription Services, Inc., A Wiley Company
关键词: protein crystallography;protein refinement;empirical energy simulations;error analysis
数据来源: WILEY
摘要:
AbstractThe uncertainties in the refined parameters for a 1.5‐Å X‐ray structure of carbon‐monoxy (FeII) myoglobin are estimated by combining energy minimization with least‐squares refinement against the X‐ray data. The energy minimization, done without reference to the X‐ray data, provide perturbed structures which are used to restart conventional X‐ray refinement. The resulting refined structures have the same, or better, R‐factor and stereochemical parameters as the original X‐ray structure, but deviate from it by 0.13 Å rms for the backbone atoms and 0.31 Å rms for the sidechain atoms. Atoms interacting with a disordered sidechain, Arg 45 CD3, are observed to have larger positional uncertainties. The uncertainty in the B‐factors, within the isotropic harmonic motion approximation, is estimated to be 15%. The resulting X‐ray structures are more consistent with the energy parame
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