An Intelligent Data Analysis System for Biological Macromolecule Crystallography

Abstract

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.