Schwieters Charles D, Clore G Marius
Division of Computational Bioscience, Center for Information Technology, National Institutes of Health, Building 12A, Bethesda, MD 20892-5624, United States.
Laboratory of Chemical Physics, National Institute of Diabetes and Digestive and Kidney Diseases, National Institutes of Health, Building 5, Bethesda, MD 20892-0510, United States.
Prog Nucl Magn Reson Spectrosc. 2014 Jul;80:1-11. doi: 10.1016/j.pnmrs.2014.03.001. Epub 2014 Apr 3.
This contribution describes the use of small and wide angle X-ray and small angle neutron scattering for biomolecular structure calculation using the program Xplor-NIH, both with and without NMR data. The current algorithms used for calculating scattering curves are described, and the use of scattering data as a structural restraint is given concrete form as a fragment of an Xplor-NIH structure calculation script. We review five examples of the use of scattering data in structure calculation, including the treatment of single domain proteins, nucleic acids, structure determination of large proteins, and the use of ensemble representations to characterize small and large amplitude motions.
本论文介绍了如何使用小角和广角X射线散射以及小角中子散射，结合Xplor-NIH程序来计算生物分子结构，计算过程中既可以使用也可以不使用核磁共振（NMR）数据。文中描述了当前用于计算散射曲线的算法，并将散射数据作为结构约束的应用具体呈现为Xplor-NIH结构计算脚本的一个片段。我们回顾了五个在结构计算中使用散射数据的例子，包括单结构域蛋白质、核酸的处理，大蛋白质的结构测定，以及使用系综表示法来表征小幅度和大幅度运动。
