Bunkóczi Gábor, McCoy Airlie J, Echols Nathaniel, Grosse-Kunstleve Ralf W, Adams Paul D, Holton James M, Read Randy J, Terwilliger Thomas C
Department of Haematology, Cambridge Institute for Medical Research, University of Cambridge, Cambridge, UK.
Physical Biosciences Division, Lawrence Berkeley National Laboratory, Berkeley, California, USA.
Nat Methods. 2015 Feb;12(2):127-30. doi: 10.1038/nmeth.3212. Epub 2014 Dec 22.
We describe a likelihood-based method for determining the substructure of anomalously scattering atoms in macromolecular crystals that allows successful structure determination by single-wavelength anomalous diffraction (SAD) X-ray analysis with weak anomalous signal. With the use of partial models and electron density maps in searches for anomalously scattering atoms, testing of alternative values of parameters and parallelized automated model-building, this method has the potential to extend the applicability of the SAD method in challenging cases.
我们描述了一种基于似然性的方法，用于确定大分子晶体中反常散射原子的亚结构，该方法能够通过具有微弱反常信号的单波长反常衍射（SAD）X射线分析成功确定结构。通过在寻找反常散射原子时使用部分模型和电子密度图、测试参数的替代值以及并行自动化模型构建，该方法有潜力在具有挑战性的情况下扩展SAD方法的适用性。
