Towards automated analysis of serial crystallography data at European XFEL

Dall'Antonia, Fabio; Turkot, Oleksii; Bean, Richard; E, Juncheng; Fangohr, Hans; Ferreira de Lima, Danilo Enoque; Kantamneni, Sravya; Kirkwood, Henry; Koua, Faisal; Mancuso, Adrian; Melo, D.; Round, Adam; Sobolev, Egor; White, T. A.; de Wijn, Raphaël; Wrigley, James; Gelisio, Luca

Towards automated analysis of serial crystallography data at European XFEL

Dall'Antonia, Fabio; Turkot, Oleksii; Bean, Richard; E, Juncheng; Fangohr, Hans; Ferreira de Lima, Danilo Enoque; Kantamneni, Sravya; Kirkwood, Henry; Koua, Faisal; Mancuso, Adrian; Melo, D.; Round, Adam; Sobolev, Egor; White, T. A.; de Wijn, Raphaël; Wrigley, James; Gelisio, Luca

2023

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Abstract

We introduce the EXtra-Xwiz pipeline for the semi-automated analysis of serial femtosecond crystallography data collected at the European XFEL. EXtra-Xwiz wraps the CrystFEL software suite, exposes data in a CrystFEL-compliant format, handles the interaction with the local high-performance computing cluster and simplifies certain experiment schemes such as the pump-probe one.