phenix.model_vs_data: a high-level tool for the calculation of crystallographic model and data statistics

被引：105

作者：

Afonine, Pavel V. ^{[1
]}

Grosse-Kunstleve, Ralf W. ^{[1
]}

Chen, Vincent B. ^{[2
]}

Headd, Jeffrey J. ^{[2
]}

Moriarty, Nigel W. ^{[1
]}

Richardson, Jane S. ^{[2
]}

Richardson, David C. ^{[2
]}

Urzhumtsev, Alexandre ^{[3
,4
]}

Zwart, Peter H. ^{[1
]}

Adams, Paul D. ^{[1
,5
]}

机构：

[1] Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA

[2] Duke Univ, Med Ctr, Dept Biochem, Durham, NC 27710 USA

[3] CNRS INSERM UdS, IGBMC, F-67404 Illkirch Graffenstaden, France

[4] Univ Nancy, Dept Phys Nancy 1, Fac Sci & Technol, F-54506 Vandoeuvre Les Nancy, France

[5] Univ Calif Berkeley, Dept Bioengn, Berkeley, CA 94720 USA

来源：

JOURNAL OF APPLIED CRYSTALLOGRAPHY | 2010年 / 43卷

关键词：

PROTEIN CRYSTAL-STRUCTURES; X-RAY-DIFFRACTION; STRUCTURE VALIDATION; ELECTRON-DENSITY; RE-REFINEMENT; SOFTWARE; MOLPROBITY; HYDRATION; HYDROGEN; MOTION;

D O I：

10.1107/S0021889810015608

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

phenix.model_vs_data is a high-level command-line tool for the computation of crystallographic model and data statistics, and the evaluation of the fit of the model to data. Analysis of all Protein Data Bank structures that have experimental data available shows that in most cases the reported statistics, in particular R factors, can be reproduced within a few percentage points. However, there are a number of outliers where the recomputed R values are significantly different from those originally reported. The reasons for these discrepancies are discussed.

引用

页码：669 / 676

页数：8

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