Comparing anisotropic displacement parameters in protein structures.

Merritt EA

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Comparing anisotropic displacement parameters in protein structures.

机译：比较各向异性位移参数蛋白质的结构。

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The increasingly widespread use of synchrotron-radiation sources and cryo-preparation of samples in macromolecular crystallography has led to a dramatic increase in the number of macromolecular structures determined at atomic or near-atomic resolution. This permits expansion of the structural model to include anisotropic displacement parameters U(ij) for individual atoms. In order to explore the physical significance of these parameters in protein structures, it is useful to be able to compare quantitatively the electron-density distribution described by the refined U(ij) values associated with corresponding crystallographically independent atoms. This paper presents the derivation of an easily calculated correlation coefficient in real space between two atoms modeled with anisotropic displacement parameters. This measure is used to investigate the degree of similarity between chemically equivalent but crystallographically independent atoms in the set of protein structural models currently available from the Protein Data Bank.

机译：日益广泛使用电脑同步源和cryo-preparation大分子的样本晶体学已经导致了戏剧性的增长大分子结构的数量决定在原子或near-atomic决议。这允许扩展的结构模型包括各向异性位移参数U (ij)单个原子。这些参数的物理意义蛋白质的结构,它能够是很有用的比较定量电子密度分布所描述的精制U (ij)值与相应的结晶学独立的原子。介绍了推导的容易计算相关系数在现实空间两个原子之间和各向异性模型位移参数。之间的相似程度,进行调查化学当量但结晶学独立的原子的一组蛋白质目前的结构模型蛋白质数据银行。

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来源
《Acta crystallographica.Section D. Biological crystallography》 |1999年第12期|1997-2004|共8页
作者
Merritt EA;
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作者单位

Department of Biological Structure and -Biomolecular Structure Center, University of Washington, Seattle WA 98195-7742, USA. merritt@u.washington.edu;

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原文格式 PDF
正文语种英语
中图分类
关键词
Dislocated Workers; Database; CrystallographyAnimalsAtomsProteinchemical compoundsAnisotropyElectrostaticsStructural ModelsX-rays;

机译：下岗工人;数据库;CrystallographyAnimals;

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Comparing anisotropic displacement parameters in protein structures.

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