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AUSPEX : a graphical tool for X-ray diffraction data analysis

DOI: 10.1107/S205979831700969X DOI Help

Authors: Andrea Thorn (Diamond Light Source; Universit├Ąt Hamburg; MRC Laboratory of Molecular Biology) , James Parkhurst (Diamond Light Source; MRC Laboratory of Molecular Biology) , Paul Emsley (MRC Laboratory of Molecular Biology) , Robert A. Nicholls (MRC Laboratory of Molecular Biology) , Melanie Vollmar (Diamond Light Source) , Gwyndaf Evans (Diamond Light Source) , Garib N. Murshudov (MRC Laboratory of Molecular Biology)
Co-authored by industrial partner: No

Type: Journal Paper
Journal: Acta Crystallographica Section D Structural Biology , VOL 73 , PAGES 729 - 737

State: Published (Approved)
Published: September 2017

Open Access Open Access

Abstract: 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.

Journal Keywords: ice rings; macromolecular crystallography; data processing; data analysis; X-ray diffraction; data quality; AUSPEX

Subject Areas: Technique Development, Information and Communication Technology


Technical Areas: Data acquisition

Documents:
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