https://doi.org/10.1051/epjconf/202429505001
An Intelligent Data Analysis System for Biological Macromolecule Crystallography
1 Computing Center, Institute of High Energy Physics, Chinese Academy of Sciencese, Beijng, China
2 Multi-disciplinary Research Division, Institute of High Energy Physics, Chinese Academy of Sciencese, Beijng, China
3 CAS Key Laboratory of Soft Matter Physics, Institute of Physics, Chinese Academy of Sciencese, Beijng, China
4 School of Biomedical Sciences, Li Ka Shing Faculty of Medicine, The University of Hong Kong, Pokfulam, Hong Kong
* e-mail: sunhk@ihep.ac.cn
Published online: 6 May 2024
In this work, we design and implement a user-friendly, AIempowered, auto-pipelining data analysis system for biological macromolecule crystallography. It consists of four modules, (1) data reduction that generates reference reflection files from X-ray diffraction images, (2) structure prediction via database-querying or AlphaFold/OpenFold real-time prediction, (3) molecular replacement and (4) module building and refinement. This data analysis system, currently at Work-In-Progress stage, is based on and developed for High Energy Photon Source initially, aiming at automatic, intelligent, and highefficiency software and will be open-source for academic research.
© The Authors, published by EDP Sciences, 2024
This is an Open Access article distributed under the terms of the Creative Commons Attribution License 4.0, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
