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首页> 外文期刊>Acta crystallographica.Section D. Biological crystallography >Model preparation in MOLREP and examples of model improvement using X-ray data.
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Model preparation in MOLREP and examples of model improvement using X-ray data.

机译：模型制备MOLREP和模型的例子改进使用的x射线数据。

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摘要

The success of molecular replacement is critically dependent on the quality of the search model. Several model-preparation procedures are integrated in the molecular-replacement program MOLREP. These include model modification on the basis of amino-acid sequence alignment and model correction based on analysis of the solvent-accessibility of the atoms. The packing function used in MOLREP for the translational search is explained in the context of model preparation. In difficult cases, bioinformatics-based modifications are not sufficient for successful molecular replacement. An approach implemented in MOLREP for solving cases with translational noncrystallographic symmetry is an example of model preparation in which analysis of X-ray data plays an essential role. In addition, two examples are presented in which the X-ray data were used to refine partial models for subsequent use in molecular replacement.
机译：分子置换是非常的成功依赖搜索模型的质量。几个model-preparation程序molecular-replacement项目集成MOLREP。氨基酸序列比对和模型的基础基于分析的校正solvent-accessibility的原子。函数用于MOLREP转化搜索的上下文中解释模型准备。bioinformatics-based修改不足够的成功分子置换。MOLREP解决的方法实现例转化noncrystallographic对称是模型制备的一个例子扮演一个重要的x射线数据分析的角色。的x射线数据被用来改进部分后续使用的分子模型更换。

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