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首页> 外文期刊>Acta crystallographica. Section D, Structural biology. >Mask-based approach to phasing of single-particle diffraction data
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Mask-based approach to phasing of single-particle diffraction data

机译：Mask-based定相单粒子的方法衍射数据

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摘要

A Monte Carlo-type approach for low- and medium-resolution phasing of single-particle diffraction data is suggested. Firstly, the single-particle phase problem is substituted with the phase problem for an imaginary crystal. A unit cell of this crystal contains a single isolated particle surrounded by a large volume of bulk solvent. The developed phasing procedure then generates a large number of connected and finite molecular masks, calculates their Fourier coefficients, selects the sets with magnitudes that are highly correlated with the experimental values and finally aligns the selected phase sets and calculates the averaged phase values. A test with the known structure of monomeric photosystem II resulted in phases that have 97% correlation with the exact phases in the full 25 angstrom resolution shell (1054 structure factors) and correlations of 99, 94, 81 and 79% for the resolution shells -60, 60-40, 40-30 and 30-25 angstrom, respectively. The same procedure may be used for crystallographicab initio ab initio phasing.
机译：为低收入和蒙特Carlo-type方法中分辨率定相的单粒子衍射数据。单粒子阶段问题被替换一个虚构的晶体的相位问题。细胞这个水晶包含一个单一的单位孤立的粒子被大量的包围大部分溶剂。然后生成大量的连接有限的分子面具,计算傅里叶系数,选择大小的设置高度相关的实验值,最后将所选相集并计算出平均相位值。与已知的单体的结构光系统二世导致阶段有97%的相关性完整的25埃的阶段壳牌(1054)结构因素和决议相关性的99、94、81和79%分辨率贝壳-60、60 - 40 40-30和30 25分别埃。用于crystallographicab在卷首从头开始定相。

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