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首页> 外文期刊>Acta crystallographica.Section D. Biological crystallography >Recent advances in direct phasing methods for heavy-atom substructure determination
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Recent advances in direct phasing methods for heavy-atom substructure determination

机译：直接定相方法的最新进展重原子子结构的决心

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Macromoleculai crystal structure determination has typically been a two-step process,. When diffraction data from multiple chemically isomorphous or anomalously scattering crystals are available, the positions of heavy atoms from amplitude differences arising from native-derivative crystal pairs or an anomalously scattering crystal are first located and phasing of the whole protein structure is then completed using the heavy-atom substructure as a bootstrap. Shake-and-Bake, a direct-methods-based dual-space refinement procedure, provides heavy-atom substructure solutions by finding the constrained global minimum of a probabilistically defined minimal function This minimal function relies on probabilistic estimates of the cosines of the structure invariants, A novel statistically defined minimal function that utilizes the statistical properties of the structure invariants has recently been proposed and tested. Applications of the statistical Shake-and-Bake procedure show that statistical direct methods provide a simple, reliable and efficient method of heavy-atom substructure determination.
机译：Macromoleculai晶体结构测定通常是一个两步的过程。衍射数据从多个化学同形或不规则地散射晶体可用,重原子的位置振幅差异引起的native-derivative晶体双或不规则地散射水晶首先定位和定相然后,将整个蛋白质的结构完成利用重原子子结构作为引导。Shake-and-Bake, direct-methods-based对偶空间细化过程,提供了重原子子结构找到解决方案的限制全球最小的概率定义最小的函数最小函数依赖概率估计的余弦结构不变量,一个新颖的统计定义函数,利用最小结构的统计特性不变量最近提出和测试。应用程序的统计Shake-and-Bake程序显示统计的直接方法提供一个简单、可靠和有效的方法重原子的子结构的决心。

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