Urzhumtsev A G, Lunina N L, Skovoroda T P, Podjarny A D, Lunin V Y
LCM3B, UPRESA 7036 CNRS, Faculté des Sciences, Université Henri Poincaré Nancy I, 54506 Vandoeuvre-lès-Nancy, France.
Acta Crystallogr D Biol Crystallogr. 2000 Oct;56(Pt 10):1233-44. doi: 10.1107/s0907444900009331.
Direct phasing needs additional information of a non-specific kind in order to select the correct phase set from all possible ones. This paper analyses the use of constraints which can be formulated in terms of electron-density values. One- and multi-dimensional histograms and connectivity properties are implemented as such constraints in density-modification procedures. These approaches usually cannot unambiguously select the best solution from a set of alternative phase variants. Nevertheless, they do allow the rejection of wrong solutions and the use of cluster analysis and averaging on the remaining variants provide a good starting point for further phase-refinement procedures.
直接相位测定需要非特定类型的额外信息,以便从所有可能的相位集中选择正确的相位集。本文分析了根据电子密度值制定的约束条件的使用情况。一维和多维直方图以及连通性属性在密度修正过程中作为此类约束条件得以实现。这些方法通常无法从一组备选相位变体中明确无误地选择最佳解决方案。然而,它们确实能够排除错误的解决方案,并且对剩余变体进行聚类分析和平均处理可为进一步的相位精修程序提供一个良好的起点。