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BiophysicsbioRxiv
Preprint

Rugnux: from diffraction images to structure at synchrotrons and XFELs in one program

Filip LeonarskiiD, Meitian WangiD

Abstract

Rising data rates in macromolecular crystallography outpace multi-program pipelines on computing clusters. Rugnux, a single GPU-accelerated program, turns rotation or serial still diffraction images into merged data and an initial structure. At synchrotrons, results arrive seconds after the last image; on one workstation, 207 public datasets from 36 sources took a median of 15 s each, with deposition-quality. Serial XFEL data were processed faster than the collection rate, enabling real-time structure determination.

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