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bioRxiv · 10.1101/2025.04.12.648515

AutoLEI: An XDS-based Graphical User Interface for Automated Real-time and Offline Batch 3D ED/MicroED Data Processing

Wang, L.·Chen, Y.·Scaletti Hutchinson, E.·Stenmark, P.·Hofer, G.·Xu, H.·Zou, X.
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Abstract

Three-dimensional electron diffraction (3D ED), also known as microcrystal electron diffraction (MicroED), is an emerging method for determining structures of submicron-sized crystals. With the development of rapid and convenient data collection protocols, acquiring dozens of datasets in a single MicroED session has become routine. A fast and automated workflow for processing, scaling and merging a large number of MicroED datasets can significantly accelerate the structure determination process. Herein, we present an XDS-based graphical user interface for automated real-time and offline batch 3D ED/MicroED data processing (AutoLEI). We illustrate the functionality of the GUI through four examples, demonstrating both offline and real-time data processing capabilities. These examples include small organic molecules, metal-organic frameworks (MOFs), and proteins, showcasing the versatility and efficiency of the GUI in various applications. SynopsisA graphical user interface for real-time and offline 3D ED/MicroED data processing by XDS was developed. The GUI aims to improve efficiency, minimize redundant data processing work, and provide users with real-time feedback during data collection.

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Wang, L., Chen, Y., Scaletti Hutchinson, E., Stenmark, P., Hofer, G., Xu, H., Zou, X.. 2025-04-12. AutoLEI: An XDS-based Graphical User Interface for Automated Real-time and Offline Batch 3D ED/MicroED Data Processing. https://doi.org/10.1101/2025.04.12.648515

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