通过幻影导数方法精炼模型电子密度图。

Maria Cristina Burla, Benedetta Carrozzini, Giovanni Luca Cascarano, Carmelo Giacovazzo, Giampiero Polidori
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引用次数: 5

摘要

幻影导数(PhD)方法[Giacovazzo(2015),晶体学报。[A71, 483-512]最近被描述为从头算和非从头算相位。它是基于随机生成与目标结构具有相同单元胞和相同空间群的结构(称为角结构),用于产生没有实验衍射振幅的导数。本文利用分子置换技术得到的相位集作为相位扩展和细化的起点,对该方法的非从头算变体进行了检验。研究表明,PhD的应用能够以一种与其他电子密度修饰技术相竞争的方式扩展和细化相。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Refining a model electron-density map via the Phantom Derivative method.

The Phantom Derivative (PhD) method [Giacovazzo (2015), Acta Cryst. A71, 483-512] has recently been described for ab initio and non-ab initio phasing. It is based on the random generation of structures with the same unit cell and the same space group as the target structure (called ancil structures), which are used to create derivatives devoid of experimental diffraction amplitudes. In this paper, the non-ab initio variant of the method was checked using phase sets obtained by molecular-replacement techniques as a starting point for phase extension and refinement. It has been shown that application of PhD is able to extend and refine phases in a way that is competitive with other electron-density modification techniques.

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