phenix.model_vs_data: a high-level tool for the calculation of crystallographic model and data statistics.
Publication
, Journal Article
Afonine, PV; Grosse-Kunstleve, RW; Chen, VB; Headd, JJ; Moriarty, NW; Richardson, JS; Richardson, DC; Urzhumtsev, A; Zwart, PH; Adams, PD
Published in: J Appl Crystallogr
August 1, 2010
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.
Duke Scholars
Published In
J Appl Crystallogr
DOI
ISSN
0021-8898
Publication Date
August 1, 2010
Volume
43
Issue
Pt 4
Start / End Page
669 / 676
Location
United States
Related Subject Headings
- Inorganic & Nuclear Chemistry
- 5104 Condensed matter physics
- 3406 Physical chemistry
- 3402 Inorganic chemistry
- 09 Engineering
- 02 Physical Sciences
- 01 Mathematical Sciences
Citation
APA
Chicago
ICMJE
MLA
NLM
Afonine, P. V., Grosse-Kunstleve, R. W., Chen, V. B., Headd, J. J., Moriarty, N. W., Richardson, J. S., … Adams, P. D. (2010). phenix.model_vs_data: a high-level tool for the calculation of crystallographic model and data statistics. J Appl Crystallogr, 43(Pt 4), 669–676. https://doi.org/10.1107/S0021889810015608
Afonine, Pavel V., Ralf W. Grosse-Kunstleve, Vincent B. Chen, Jeffrey J. Headd, Nigel W. Moriarty, Jane S. Richardson, David C. Richardson, Alexandre Urzhumtsev, Peter H. Zwart, and Paul D. Adams. “phenix.model_vs_data: a high-level tool for the calculation of crystallographic model and data statistics.” J Appl Crystallogr 43, no. Pt 4 (August 1, 2010): 669–76. https://doi.org/10.1107/S0021889810015608.
Afonine PV, Grosse-Kunstleve RW, Chen VB, Headd JJ, Moriarty NW, Richardson JS, et al. phenix.model_vs_data: a high-level tool for the calculation of crystallographic model and data statistics. J Appl Crystallogr. 2010 Aug 1;43(Pt 4):669–76.
Afonine, Pavel V., et al. “phenix.model_vs_data: a high-level tool for the calculation of crystallographic model and data statistics.” J Appl Crystallogr, vol. 43, no. Pt 4, Aug. 2010, pp. 669–76. Pubmed, doi:10.1107/S0021889810015608.
Afonine PV, Grosse-Kunstleve RW, Chen VB, Headd JJ, Moriarty NW, Richardson JS, Richardson DC, Urzhumtsev A, Zwart PH, Adams PD. phenix.model_vs_data: a high-level tool for the calculation of crystallographic model and data statistics. J Appl Crystallogr. 2010 Aug 1;43(Pt 4):669–676.
Published In
J Appl Crystallogr
DOI
ISSN
0021-8898
Publication Date
August 1, 2010
Volume
43
Issue
Pt 4
Start / End Page
669 / 676
Location
United States
Related Subject Headings
- Inorganic & Nuclear Chemistry
- 5104 Condensed matter physics
- 3406 Physical chemistry
- 3402 Inorganic chemistry
- 09 Engineering
- 02 Physical Sciences
- 01 Mathematical Sciences