Gyre and gimble: a maximum-likelihood replacement for Patterson correlation refinement.
Gyre and gimble: a maximum-likelihood replacement for Patterson correlation refinement.
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DOI：
10.1107/s2059798318001353
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发表时间：
2018-04-01
期刊：
影响因子：
--
通讯作者：
Read RJ
中科院分区：
文献类型：
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作者：
McCoy AJ;Oeffner RD;Millán C;Sammito M;Usón I;Read RJ
在分子替换的平移函数步骤之前，可以进行最大似然刚体细化以改进定向模型。描述了 Phaser 中实现的最大似然回转方法，用于在模型方向确定后、模型定位到晶胞之前优化模型刚体片段的方向和相对位置，以及相关的万向节方法，用于在定位后细化模型的刚体片段。陀螺细化有助于降低抗体 Fab(26-10) 测试用例的模型和目标分子替换解决方案之间的均方根原子位移，并使用 ARCIMBOLDO_SHREDDER 改进结构解决方案。
Maximum-likelihood rigid-body refinement can be carried out to improve oriented models before the translation-function step of molecular replacement. Descriptions are given of the maximum-likelihood gyre method implemented in Phaser for optimizing the orientation and relative position of rigid-body fragments of a model after the orientation of the model has been identified, but before the model has been positioned in the unit cell, and also the related gimble method for the refinement of rigid-body fragments of the model after positioning. Gyre refinement helps to lower the root-mean-square atomic displacements between model and target molecular-replacement solutions for the test case of antibody Fab(26-10) and improves structure solution with ARCIMBOLDO_SHREDDER.