EXtra-Xwiz: A Tool to Streamline Serial Femtosecond Crystallography Workflows at European XFEL

Turkot, O.; Dall’Antonia, F.; Bean, R.J.; E, J.; Fangohr, H.; Ferreira de Lima, D.E.; Kantamneni, S.; Kirkwood, H.J.; Koua, F.H.M.; Mancuso, A.P.; Melo, D.V.M.; Round, A.; Schuh, M.; Sobolev, E.; de Wijn, R.; Wrigley, J.J.; Gelisio, L. EXtra-Xwiz: A Tool to Streamline Serial Femtosecond Crystallography Workflows at European XFEL. Crystals 2023, 13, 1533. Turkot, O.; Dall’Antonia, F.; Bean, R.J.; E, J.; Fangohr, H.; Ferreira de Lima, D.E.; Kantamneni, S.; Kirkwood, H.J.; Koua, F.H.M.; Mancuso, A.P.; Melo, D.V.M.; Round, A.; Schuh, M.; Sobolev, E.; de Wijn, R.; Wrigley, J.J.; Gelisio, L. EXtra-Xwiz: A Tool to Streamline Serial Femtosecond Crystallography Workflows at European XFEL. Crystals 2023, 13, 1533.

Abstract

X-ray free electron lasers deliver photon pulses that are bright enough to observe diffraction from extremely small crystals, at a time scale outrunning their destruction. As crystals are continuously replaced, this technique is termed serial femtosecond crystallography (SFX). Due to its high pulse repetition rate, the European XFEL enables the collection of rich and extensive data sets, suited to study various scientific problems including ultrafast processes. The enormous data rate, data complexity, and the nature of the pixelized multi-modular area detectors at European XFEL pose severe challenges to users. To streamline the analysis of SFX data, we developed the semi-automated pipeline EXtra-Xwiz around the established CrystFEL program suite, processing diffraction patterns on detector frames into structure factors. Here we present EXtra-Xwiz, and introduce its architecture and use by means of a tutorial. Future plans for its development and expansion are also discussed.

Keywords

Serial femtosecond crystallography; SFX; EXtra-Xwiz; pipeline; CrystFEL

Subject

Computer Science and Mathematics, Software

Copyright: This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

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