Crystallographic refinement of ligand complexes

Kleywegt GJ

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Crystallographic refinement of ligand complexes

机译：配体复合物的晶体细化

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摘要

Model building and refinement of complexes between biomacromolecules and small molecules requires sensible starting coordinates as well as the specification of restraint sets for all but the most common non-macromolecular entities. Here, it is described why this is necessary, how it can be accomplished and what pitfalls need to be avoided in order to produce chemically plausible models of the low-molecular-weight entities. A number of programs, servers, databases and other resources that can be of assistance in the process are also discussed.

机译：模型构建和优化之间的配合物《生物高分子和小分子要求明智的起始坐标以及但是,规范的约束集最常见的non-macromolecular实体。为什么这个描述是必要的,如何完成以及需要避免的一些缺陷为了产生化学合理的模型低分子量的实体。程序、服务器、数据库和其他资源可以帮助在这个过程中也进行了讨论。

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来源
《Acta crystallographica.Section D. Biological crystallography》 |2007年第2期|94-100|共7页
作者
Kleywegt GJ;
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作者单位

Univ Uppsala, Biomed Ctr, Dept Cell & Mol Biol, SE-75124 Uppsala, Sweden;

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

机译：数据库;晶体结构;精炼;

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Crystallographic refinement of ligand complexes

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