Validation of crystallographic models containing TLS or other descriptions of anisotropy.

Zucker F; Champ PC; Merritt EA

首页> 外文期刊>Acta crystallographica.Section D. Biological crystallography >Validation of crystallographic models containing TLS or other descriptions of anisotropy.

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Validation of crystallographic models containing TLS or other descriptions of anisotropy.

机译：验证包含晶体模型TLS或其他的描述各向异性。

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The use of TLS (translation/libration/screw) models to describe anisotropic displacement of atoms within a protein crystal structure has become increasingly common. These models may be used purely as an improved methodology for crystallographic refinement or as the basis for analyzing inter-domain and other large-scale motions implied by the crystal structure. In either case it is desirable to validate that the crystallographic model, including the TLS description of anisotropy, conforms to our best understanding of protein structures and their modes of flexibility. A set of validation tests has been implemented that can be integrated into ongoing crystallographic refinement or run afterwards to evaluate a previously refined structure. In either case validation can serve to increase confidence that the model is correct, to highlight aspects of the model that may be improved or to strengthen the evidence supporting specific modes of flexibility inferred from the refined TLS model. Automated validation checks have been added to the PARVATI and TLSMD web servers and incorporated into the CCP4i user interface.

机译：使用TLS(翻译/振动/螺丝)模型来描述各向异性的位移原子内的蛋白质晶体结构变得越来越常见。纯粹作为一种改进方法晶体细化或为基础分析域间和其他大规模运动所暗示的晶体结构。这两种情况下需要验证晶体模型,包括TLS描述各向异性的,符合我们最好的对蛋白质结构和他们的理解模式的灵活性。已经实现,可以集成到吗持续的晶体细化或运行事后评估之前精炼结构。模型是正确的,增加信心突出的方面可能的模型改善或加强证据支持推断的特定模式的灵活性精制TLS模型。添加了帕瓦蒂和TLSMD网络服务器和纳入CCP4i用户接口。

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来源
《Acta crystallographica.Section D. Biological crystallography》 |2010年第8期|889-900|共12页
作者
Zucker F; Champ PC; Merritt EA;
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作者单位

Biomolecular Structure Center, Department of Biochemistry, University of Washington, Seattle, WA 98195-7742, USA.;

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原文格式 PDF
正文语种英语
中图分类化学;
关键词
crystal structure; Anisotropy; Crystallization;

机译：晶体结构;各向异性;结晶;

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Validation of crystallographic models containing TLS or other descriptions of anisotropy.

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