Biophysical Structural Chemistry, Leiden University, PO Box 9502, 2300 RA Leiden, The Netherlands.
Acta Crystallogr D Struct Biol. 2018 Feb 1;74(Pt 2):117-124. doi: 10.1107/S2059798317014462.
Thus far, the application of phase-retrieval methods in crystallography has mainly been aimed at variants of charge flipping or structure-factor flipping. In this work, the relaxed averaged alternating reflections (RAAR) algorithm is applied to determine anomalously scattering substructures from single-wavelength anomalous diffraction (SAD) data of macromolecules. The algorithm has been implemented in a new program, PRASA, and has been shown to significantly outperform charge flipping in determining anomalously scattering substructures on a test sample of 169 SAD data sets with resolutions up to 3.88 Å.
到目前为止，相重构方法在晶体学中的应用主要针对电荷翻转或结构因子翻转的变体。在这项工作中，松弛平均交替反射（RAAR）算法被应用于从大分子的单波长反常衍射（SAD）数据中确定反常散射亚结构。该算法已在一个名为 PRASA 的新程序中实现，并已被证明在确定分辨率高达 3.88 Å的 169 个 SAD 数据集的测试样本中的反常散射亚结构方面，明显优于电荷翻转。
