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首页> 外文期刊>Acta crystallographica, Section D. Biological crystallography >The accurate assessment of small-angle X-ray scattering data
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The accurate assessment of small-angle X-ray scattering data

机译：小角度X射线散射数据的准确评估

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摘要

Small-angle X-ray scattering (SAXS) has grown in popularity in recent times with the advent of bright synchrotron X-ray sources, powerful computational resources and algorithms enabling the calculation of increasingly complex models. However, the lack of standardized data-quality metrics presents difficulties for the growing user community in accurately assessing the quality of experimental SAXS data. Here, a series of metrics to quantitatively describe SAXS data in an objective manner using statistical evaluations are defined. These metrics are applied to identify the effects of radiation damage, concentration dependence and interparticle interactions on SAXS data from a set of 27 previously described targets for which high-resolution structures have been determined via X-ray crystallography or nuclear magnetic resonance (NMR) spectroscopy. The studies show that these metrics are sufficient to characterize SAXS data quality on a small sample set with statistical rigor and sensitivity similar to or better than manual analysis. The development of data-quality analysis strategies such as these initial efforts is needed to enable the accurate and unbiased assessment of SAXS data quality.
机译：随着明亮的同步加速器X射线源，强大的计算资源和算法的出现，小角度X射线散射（SAXS）近年来变得越来越流行，使得能够计算日益复杂的模型。但是，缺乏标准化的数据质量指标为不断增长的用户群体在准确评估实验性SAXS数据的质量方面带来了困难。在此，定义了一系列使用统计评估以客观方式定量描述SAXS数据的度量。这些指标可用于识别辐射损伤，浓度依赖性和颗粒间相互作用对来自先前描述的27个目标的一组的SAXS数据的影响，这些目标已通过X射线晶体学或核磁共振（NMR）光谱确定了高分辨率结构。研究表明，这些指标足以表征小样本集上的SAXS数据质量，其统计严格性和敏感性与手动分析相似或更好。需要进行诸如这些初步工作之类的数据质量分析策略的开发，以实现对SAXS数据质量的准确无偏的评估。

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