AutoLEI: An XDS-based pipeline with graphical user interface for automated real-time and offline batch 3D ED/microED data processing.

ABSTRACT: Three-dimensional electron diffraction (3D ED), also known as microcrystal electron diffraction (microED), is an emerging method for determining structures from submicron-sized crystals. With the development of rapid and convenient data collection protocols, acquiring dozens of datasets in a single 3D ED/microED session has become routine. A fast and automated workflow for processing, scaling and merging a large number of 3D ED/microED datasets can significantly accelerate the structure determination process. Herein, we present an XDS-based pipeline with a graphical user interface for automated real-time and offline batch 3D ED/microED data processing (AutoLEI). We demonstrate the functionality and applications of the pipeline through four examples, using both offline and real-time data processing capabilities. The samples include small organic molecules, metal-organic frameworks (MOFs) and proteins, showcasing the versatility and efficiency of AutoLEI in various applications.

SUBMITTER: Wang L 

PROVIDER: S-EPMC12809502 | biostudies-literature | 2026 Jan

REPOSITORIES: biostudies-literature