Cowtan K D, Zhang K Y
Department of Chemistry, University of York, UK.
Prog Biophys Mol Biol. 1999;72(3):245-70. doi: 10.1016/s0079-6107(99)00008-5.
Density modification provides a simple and largely automatic tool for improving phase estimates for observed structure factors. The phase information arises from a combination of the known structure factor magnitudes, the current phase estimates, and stereochemical information. The magnitudes, the current phase estimates, and stereochemical information. The addition of these phase information derived from theoretical sources renders new structures amenable to solution, and reduces the effort required to solve other structures. A diverse array of techniques which have been applied to the phase improvement problem are reviewed.
密度修正为改善观测结构因子的相位估计提供了一种简单且基本自动的工具。相位信息来自已知结构因子大小、当前相位估计值和立体化学信息的组合。这些大小、当前相位估计值和立体化学信息。从理论来源获得的这些相位信息的加入使得新结构易于求解,并减少了解决其他结构所需的工作量。本文综述了已应用于相位改善问题的一系列不同技术。