IOTA: integration optimization, triage and analysis tool for the processing of XFEL diffraction images

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• 作者：Artem Y. Lyubimov ; Monarin Uervirojnangkoorn ; Oliver B. Zeldin ; Aaron S. Brewster ; Thomas D. Murray ; Nicholas K. Sauter ; James M. Berger ; William I. Weis and Axel T. Brunger
• 关键词：diffraction data processing ; X-ray free-electron lasers ; XFELs ; serial femtosecond crystallography ; indexing and integration ; computer programs
• 刊名：Journal of Applied Crystallography
• 出版年：2016
• 出版时间：June 2016
• 年：2016
• 卷：49
• 期：3
• 页码：1057-1064
• 全文大小：1262K
• ISSN：1600-5767

文摘

Serial femtosecond crystallography (SFX) uses an X-ray free-electron laser to extract diffraction data from crystals not amenable to conventional X-ray light sources owing to their small size or radiation sensitivity. However, a limitation of SFX is the high variability of the diffraction images that are obtained. As a result, it is often difficult to determine optimal indexing and integration parameters for the individual diffraction images. Presented here is a software package, called IOTA, which uses a grid-search technique to determine optimal spot-finding parameters that can in turn affect the success of indexing and the quality of integration on an image-by-image basis. Integration results can be filtered using a priori information about the Bravais lattice and unit-cell dimensions and analyzed for unit-cell isomorphism, facilitating an improvement in subsequent data-processing steps.