Flat bulk-solvent model: obtaining optimal parameters

被引：37

作者：

Fokine, A ^{[1
]}

Urzhumtsev, A ^{[1
]}

机构：

[1] Univ Nancy 1, Fac Sci, CNRS, UPRESA 7036, F-54506 Vandoeuvre Les Nancy, France

来源：

ACTA CRYSTALLOGRAPHICA SECTION D-STRUCTURAL BIOLOGY | 2002年 / 58卷

关键词：

D O I：

10.1107/S0907444902010284

中图分类号：

Q5 [生物化学];

学科分类号：

071010 ; 081704 ;

摘要：

A bulk-solvent correction is regularly used for macromolecular refinement. The flat model of the bulk solvent is considered to be the most reliable. It is shown that the standard procedure does not always result in the optimal values of the bulk-solvent correction parameters. A method to obtain the best values for parameters k(sol) and B-sol of the flat-solvent model is discussed. The values of correctly determined parameters for crystallographic structures deposited in the Protein Data Bank are clustered around k(sol) = 0.35 e Angstrom(-3) and B-sol = 46 Angstrom(2), which have a reasonable physical meaning. Such a distribution allows the use of these mean values of solvent parameters for many practical applications when refined parameters cannot be obtained, especially when an atomic model in the unit cell is not yet known.

引用

页码：1387 / 1392

页数：6

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