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首页> 外文期刊>Acta crystallographica.Section D. Biological crystallography >Detection and correction of underassigned rotational symmetry prior to structure deposition.
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Detection and correction of underassigned rotational symmetry prior to structure deposition.

机译：underassigned的检测和校正前旋转对称结构沉积。

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摘要

Up to 2% of X-ray structures in the Protein Data Bank (PDB) potentially fit into a higher symmetry space group. Redundant protein chains in these structures can be made compatible with exact crystallographic symmetry with minimal atomic movements that are smaller than the expected range of coordinate uncertainty. The incidence of problem cases is somewhat difficult to define precisely, as there is no clear line between underassigned symmetry, in which the subunit differences are unsupported by the data, and pseudosymmetry, in which the subunit differences rest on small but significant intensity differences in the diffraction pattern. To help catch symmetry-assignment problems in the future, it is useful to add a validation step that operates on the refined coordinates just prior to structure deposition. If redundant symmetry-related chains can be removed at this stage, the resulting model (in a higher symmetry space group) can readily serve as an isomorphous replacement starting point for re-refinement using re-indexed and re-integrated raw data. These ideas are implemented in new software tools available at http://cci.lbl.gov/labelit.
机译：多达2%的x射线结构在蛋白质数据银行(PDB)可能适合更高的对称性空间群。结构可以兼容的以最小的原子晶体的对称性小于预期的运动坐标范围的不确定性。问题情况下有点很难定义准确地说,是没有明确的界限underassigned对称,子单元差异是不支持的数据和伪对称,亚基的差异其他小但重要的强度不同的衍射模式。抓住symmetry-assignment问题在未来,添加一个验证步骤,它是有用的作用于精制前的坐标沉积结构。symmetry-related链可以删除阶段,由此产生的模型(在一个更高的对称性空间群)可以很容易地作为同形更换为re-refinement起点使用索引之后也可能如此和集成的原始数据。这些想法都是在新的软件工具实现的可以在http://cci.lbl.gov/labelit。

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