用于相位确定和模型精修的多元似然SIRAS函数。
A multivariate likelihood SIRAS function for phasing and model refinement.
作者信息
Skubák Pavol, Murshudov Garib, Pannu Navraj S
机构信息
Biophysical Structural Chemistry, Leiden Institute of Chemistry, Gorlaeus Laboratories, Leiden University, 2300 RA Leiden, The Netherlands.
出版信息
Acta Crystallogr D Biol Crystallogr. 2009 Oct;65(Pt 10):1051-61. doi: 10.1107/S0907444909028078. Epub 2009 Sep 16.
Abstract
A likelihood function based on the multivariate probability distribution of all observed structure-factor amplitudes from a single isomorphous replacement with anomalous scattering experiment has been derived and implemented for use in substructure refinement and phasing as well as macromolecular model refinement. Efficient calculation of a multidimensional integration required for function evaluation has been achieved by approximations based on the function's properties. The use of the function in both phasing and protein model building with iterative refinement was essential for successful automated model building in the test cases presented.
摘要
基于单次同晶置换加反常散射实验中所有观测到的结构因子振幅的多元概率分布的似然函数已被推导并实现，用于亚结构精修与相位确定以及大分子模型精修。通过基于该函数性质的近似方法实现了函数评估所需的多维积分的高效计算。在相位确定和蛋白质模型构建中使用该函数并进行迭代精修，对于所展示测试案例中的成功自动模型构建至关重要。
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