Improved Fitting of Solution X-ray Scattering Data to Macromolecular Structures and Structural Ensembles by Explicit Water Modeling

被引：96

作者：

Grishaev, Alexander ^{[1
]}

Guo, Liang ^{[2
]}

Irving, Thomas ^{[2
]}

Bax, Ad ^{[1
]}

机构：

[1] NIDDK, Chem Phys Lab, NIH, Bethesda, MD 20892 USA

[2] IIT, Biophys Collaborat Access Team, CSRRI, BCPS Dept, Chicago, IL 60616 USA

来源：

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY | 2010年 / 132卷 / 44期

关键词：

PROTEIN-STRUCTURE; BIOLOGICAL MACROMOLECULES; NMR; REFINEMENT; RESOLUTION; DYNAMICS; CRYSTALLOGRAPHY; LYSOZYME; ANGSTROM; COMPLEX;

D O I：

10.1021/ja106173n

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

A new procedure, AXES, is introduced for fitting small-angle X-ray scattering (SAXS) data to macromolecular structures and ensembles of structures. By using explicit water models to account for the effect of solvent, and by restricting the adjustable fitting parameters to those that dominate experimental uncertainties, including sample/buffer rescaling, detector dark current, and, within a narrow range, hydration layer density, superior fits between experimental high resolution structures and SAXS data are obtained. AXES results are found to be more discriminating than standard Crysol fitting of SAXS data when evaluating poorly or incorrectly modeled protein structures. AXES results for ensembles of structures previously generated for ubiquitin show improved fits over fitting of the individual members of these ensembles, indicating these ensembles capture the dynamic behavior of proteins in solution.

引用

页码：15484 / 15486

页数：3

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