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: a suite for processing serial crystallographic data. | LitMetric

: a suite for processing serial crystallographic data.

bioRxiv

Molecular Biophysics and Integrated Bioimaging Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720, USA.

Published: May 2025


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Article Abstract

The suite of processing programs and tools allows fast, visual analysis of serial diffraction images from synchrotrons and XFELs. Built on and , is designed for real-time and post-experiment processing with a fully featured graphical user interface. Users can quickly identify hitrates, view diffraction patterns, analyze unit-cell isomorphism using clustering, and merge data using a metadata tagging approach that allows on-the-fly organization and visualization of processing results. This paper describes the fundamental algorithms and command-line programs used by , including the two main program , which performs spot-finding, indexing, geometric refinement, and integration, and , which performs scaling, post-refinement, and merging. A discussion of merging statistics is presented and newer features are described, including random sub-sampling for indexing multi-lattice hits and Δ filtering to remove outliers. Finally we show a complex, heterogeneous sample containing hexagonal and monoclinic isoforms in 6 and 2. The isoforms are separated by unit cell clustering, and for each isoform we resolve a (pseudo-)merohedral indexing ambiguity.

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Source
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC12248109PMC
http://dx.doi.org/10.1101/2025.05.04.652045DOI Listing

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