Crystallographic refinement of ligand complexes.
Crystallographic refinement of ligand complexes.
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DOI：
10.1107/s0907444906022657
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发表时间：
2007-01
期刊：
影响因子：
--
通讯作者：
Kleywegt GJ
中科院分区：
文献类型：
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作者：
Kleywegt GJ
方法和资源，获得化学合理的起始模型和约束集的配体配合物的细化和一些潜在的陷阱进行了讨论。生物大分子和小分子之间的复合物的模型构建和细化需要合理的起始坐标以及所有但最常见的非大分子实体的约束集的规格。在这里，描述了为什么有必要这样做、如何实现以及需要避免哪些陷阱才能产生低分子量实体的化学上合理的模型。一些程序，服务器，数据库和其他资源，可以在这个过程中的援助也进行了讨论。
Methods and resources for obtaining chemically plausible starting models and restraint sets for refinement of ligand complexes are described and some of the potential pitfalls are discussed. 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.