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On the release of cppxfel for processing X-ray free-electron laser images

DOI: 10.1107/S1600576716006981 DOI Help

Authors: Helen Mary Ginn (Wellcome Trust Centre for Human Genetics) , Gwyndaf Evans (Diamond Light Source) , Nicholas K. Sauter (Lawrence Berkeley National Laboratory) , David Ian Stuart (Wellcome Trust Centre for Human Genetics; Diamond Light Source)
Co-authored by industrial partner: No

Type: Journal Paper
Journal: Journal Of Applied Crystallography , VOL 49 , PAGES 1065 - 1072

State: Published (Approved)
Published: June 2016

Open Access Open Access

Abstract: As serial femtosecond crystallography expands towards a variety of delivery methods, including chip-based methods, and smaller collected data sets, the requirement to optimize the data analysis to produce maximum structure quality is becoming increasingly pressing. Here cppxfel, a software package primarily written in C++, which showcases several data analysis techniques, is released. This software package presently indexes images using DIALS (diffraction integration for advanced light sources) and performs an initial orientation matrix refinement, followed by post-refinement of individual images against a reference data set. Cppxfel is released with the hope that the unique and useful elements of this package can be repurposed for existing software packages. However, as released, it produces high-quality crystal structures and is therefore likely to be also useful to experienced users of X-ray free-electron laser (XFEL) software who wish to maximize the information extracted from a limited number of XFEL images.

Journal Keywords: X-ray free-electron lasers; XFELS; serial femtosecond crystallography; data analysis; computer programs

Subject Areas: Information and Communication Technology

Facility: Linac Coherent Light Source (LCLS)

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