![]() The resolution ranges corresponding to potential ice rings are marked using grey bars (whether hexagonal or cubic ice). 1 ▸), while for cubic ice there should be three (at 3.67, 2.25 and 1.92 Å). For hexagonal ice there should be nine rings visible at this resolution (see Fig. This data set was processed with DIALS and scaled with AIMLESS (Evans & Mushudov, 2013 ▸). ![]() ![]() ( a) AUSPEX plot of I obs versus resolution for PDB entry 4epz. 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.ĪUSPEX X-ray diffraction data analysis data processing data quality ice rings macromolecular crystallography. The analysis suggests that a significant portion of the data sets deposited in the PDB contain ice-ring artefacts. Such artefacts can hamper structure determination, but may be difficult to identify from the raw diffraction images produced by modern pixel detectors. It is demonstrated how AUSPEX can be used to visually and automatically detect ice-ring artefacts in integrated X-ray diffraction data. The program enables users to inspect the distribution of observed intensities (or amplitudes) against resolution as well as the associated estimated uncertainties (sigmas). 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. In this paper, AUSPEX, a new software tool for experimental X-ray data analysis, is presented.
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