Correlation between occupancy and B factor of water molecules in protein crystal structures

被引：34

作者：

Carugo, O

机构：

[1] European Mol Biol Lab, D-69012 Heidelberg, Germany

[2] Univ Pavia, Dipartimento Chim Gen, I-27100 Pavia, Italy

来源：

PROTEIN ENGINEERING | 1999年 / 12卷 / 12期

关键词：

atomic displacement parameter; occupancy; protein hydration; protein structure; water structure;

D O I：

10.1093/protein/12.12.1021

中图分类号：

Q5 [生物化学]; Q7 [分子生物学];

学科分类号：

071010 ; 081704 ;

摘要：

An empirical relationship between occupancy and the atomic displacement parameter of water molecules in protein crystal structures has been found by comparing a set of cr ell refined sperm whale myoglobin crystal structures. The relationship agrees with a series of independent structural features whose impact on water occupancy can easily be predicted as well as with other known data and is independent of the protein fold. The estimation of the water occupancy in protein crystal structures mag help in understanding the physico-chemical properties of the protein-solvent interface and call allow the monitoring of the accuracy of the protein crystal structure refinement.

引用

页码：1021 / 1024

页数：4

共 36 条

[1] PROTEIN DATA BANK - COMPUTER-BASED ARCHIVAL FILE FOR MACROMOLECULAR STRUCTURES [J].