DIALS: supporting structural biology through open source diffraction processing software

Project Summary/Abstract X-ray crystallography is a powerful tool for determining the atomic positions of proteins, used by researchers at synchrotrons and X-ray free electron lasers. Typically, the crystal is exposed to X-rays, which diffract and are collected on a detector to create diffraction patterns. These patterns are processed by software designed to seek out weak signal on the images and create datasets from which the protein structure can be solved. The DIALS diffraction data processing package is a mature product produced in collaboration between LBNL and Diamond Light Source (UK) that has primarily been supported in the US by research funding. DIALS is used at a number of synchrotrons world-wide for regular processing of user datasets and has been used at X- ray free electron lasers for fast processing of large datasets collected at hundreds to thousands of images per second. The program allows fast feedback of data quality when incorporated into automated processing that allows users to quickly make decisions about beamline operation and experimental direction. This has allowed researchers to produce high-impact structures in general biological fields, including human diseases such as COVID-19 and malaria, and energy research such as photosynthesis. This proposal would create a US R24 National Resource for the DIALS diffraction data processing package. The Resource would move DIALS funding in the US from primarily R01 research funding to a combination of separate research funding and operational funding from this proposal. The operational funding would be to support codebase optimization, maintenance, and refactoring, a build-and-release schedule, and new robust and adaptable user interfaces. Further, it would provide user outreach and training, both for general users, and through on-site training for beamline scientists to help with software integration into existing pipelines. The end result will be a well-maintained and documented software package used at synchrotrons and XFELs for routine data analysis without user intervention, and robust support for difficult cases.