Hamburg Centre for Ultrafast Imaging, Universität Hamburg, Luruper Chaussee 149, 22761 Hamburg, Germany.
Diamond Light Source, Harwell Science and Innovation Campus, Didcot OX11 0DE, England.
Acta Crystallogr D Struct Biol. 2017 Sep 1;73(Pt 9):729-737. doi: 10.1107/S205979831700969X. Epub 2017 Aug 8.
In this paper, AUSPEX, a new software tool for experimental X-ray data analysis, is presented. Exploring the behaviour of diffraction intensities and the associated estimated uncertainties facilitates the discovery of underlying problems and can help users to improve their data acquisition and processing in order to obtain better structural models. The program enables users to inspect the distribution of observed intensities (or amplitudes) against resolution as well as the associated estimated uncertainties (sigmas). It is demonstrated how AUSPEX can be used to visually and automatically detect ice-ring artefacts in integrated X-ray diffraction data. Such artefacts can hamper structure determination, but may be difficult to identify from the raw diffraction images produced by modern pixel detectors. The analysis suggests that a significant portion of the data sets deposited in the PDB contain ice-ring artefacts. Furthermore, it is demonstrated how other problems in experimental X-ray data caused, for example, by scaling and data-conversion procedures can be detected by AUSPEX.
本文介绍了一种新的用于实验 X 射线数据分析的软件工具 AUSPEX。探索衍射强度的行为及其相关的估计不确定性有助于发现潜在问题，并帮助用户改进数据采集和处理，以获得更好的结构模型。该程序使用户能够检查观测强度（或振幅）与分辨率以及相关估计不确定性（西格玛）的分布。本文展示了如何使用 AUSPEX 来直观地自动检测积分 X 射线衍射数据中的冰环伪影。这种伪影可能会阻碍结构确定，但可能很难从现代像素探测器产生的原始衍射图像中识别出来。分析表明，PDB 中存储的相当一部分数据集都包含冰环伪影。此外，还展示了 AUSPEX 如何检测实验 X 射线数据中的其他问题，例如，由缩放和数据转换过程引起的问题。
