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Resolution of ab initio shapes determined from small-angle scattering

机译：从小角度散射确定的从头算形状的分辨率

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Spatial resolution is an important characteristic of structural models, and the authors of structures determined by X-ray crystallography or electron cryo-microscopy always provide the resolution upon publication and deposition. Small-angle scattering of X-rays or neutrons (SAS) has recently become a mainstream structural method providing the overall three-dimensional structures of proteins, nucleic acids and complexes in solution. However, no quantitative resolution measure is available for SAS-derived models, which significantly hampers their validation and further use. Here, a method is derived for resolution assessment for ab initio shape reconstruction from scattering data. The inherent variability of the ab initio shapes is utilized and it is demonstrated how their average Fourier shell correlation function is related to the model resolution. The method is validated against simulated data for proteins with known high-resolution structures and its efficiency is demonstrated in applications to experimental data. It is proposed that henceforth the resolution be reported in publications and depositions of ab initio SAS models.
机译：空间分辨率是结构模型的重要特征，并且通过X射线晶体学或电子冷冻显微镜确定的结构的作者总是在发布和沉积时提供分辨率。 X射线或中子（SAS）的小角度散射最近已成为一种主流的结构方法，可提供溶液中蛋白质，核酸和复合物的整体三维结构。但是，对于SAS衍生的模型，没有可用的定量分辨率测量方法，这大大妨碍了它们的验证和进一步使用。在此，从散射数据中得出一种从头算形状重建的分辨率评估方法。利用了从头算形状的固有变异性，并证明了其平均傅里叶壳相关函数与模型分辨率之间的关系。该方法已针对具有已知高分辨率结构的蛋白质的模拟数据进行了验证，其效率在实验数据中得到了证明。建议从今以后在从头开始的SAS模型的出版物和保藏单中报告该分辨率。

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