Application of normal-mode refinement to X-ray crystal structures at the lower resolution limit

NiF.; PoonB.K.; WangQ.MaJ.

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Application of normal-mode refinement to X-ray crystal structures at the lower resolution limit

机译：应用x射线的正常模式细化晶体结构的低分辨率的限制

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The structural refinement of large complexes at the lower resolution limit is often difficult and inefficient owing to the limited number of reflections and the frequently high-level structural flexibility. A new normal-mode-based X-ray crystallo-graphic refinement method has recently been developed that enables anisotropic B-factor refinement using a drastically smaller number of thermal parameters than even isotropic refinement. Here, the method has been systematically tested on a total of eight systems in the resolution range 3.0-3.9 ?. This series of tests established the most applicable scenarios for the method, the detailed procedures for its application and the degree of structural improvement. The results demonstrated substantial model improvement at the lower resolution limit, especially in cases in which other methods such as the translation-libration-screw (TLS) model were not applicable owing to the poorly converged isotropic B-factor distribution. It is expected that this normal-mode-based method will be a useful tool for structural refinement, in particular at the lower resolution limit, in the field of X-ray crystallography.

机译：大型复合体的结构改进低分辨率的限制往往是困难和低效率的由于有限数量的反射和频繁的高层结构的灵活性。x射线crystallo-graphic细化方法最近发达,使各向异性b因子细化使用显著变小甚至比各向同性的热参数细化。系统共有八个系统上进行测试在该决议范围内3.0 - -3.9 ?。测试建立了最适用的场景的方法,详细的程序的应用程序和结构的程度改进。在低分辨率限制模型的改进,特别是在案件中,其他方法随着translation-libration-screw (TLS)模型不适用由于缺乏融合吗各向同性b因子分布。这normal-mode-based方法将是一个结构优化的有效工具,在特别在低分辨率限制,x射线晶体学领域。

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《Acta crystallographica.Section D. Biological crystallography》 |2009年第7期|633-643|共11页
作者
NiF.; PoonB.K.; WangQ.MaJ.;
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作者单位

Department of Bioengineering, Rice University, Houston, TX 77005, United States;

Verna and Marrs McLean Department of Biochemistry and Molecular Biology, Baylor College of Medicine;

Department of Bioengineering, Rice University, Houston, TX 77005, United States, Verna and Marrs;

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正文语种英语
中图分类化学;
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3'-(1-butylphosphoryl)adenosine; Dosage Form Not Applicable; Normal modesthermal parameterRefiningresolution limit;

机译：3 ' - (1-butylphosphoryl)腺苷;剂型正常modesthermal适用;parameterRefiningresolution限制;

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Application of normal-mode refinement to X-ray crystal structures at the lower resolution limit

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