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.

中文翻译：

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在 Xplor-NIH 结构计算中使用小角度解散射数据

该贡献描述了使用 Xplor-NIH 程序使用小角度和广角 X 射线和小角度中子散射进行生物分子结构计算，无论是否有 NMR 数据。描述了当前用于计算散射曲线的算法，并以 Xplor-NIH 结构计算脚本的片段形式给出了使用散射数据作为结构约束的具体形式。我们回顾了在结构计算中使用散射数据的五个示例，包括单域蛋白质、核酸的处理、大蛋白质的结构确定以及使用集合表示来表征小振幅和大振幅运动。