FragMAX Facility for Crystallographic Fragment and Ligand Screening at MAX IV

Abstract

The FragMAX facility at MAX IV Laboratory is a state-of-the-art platform for crystallographic fragment screening, designed to support structure-based drug and chemical tool compound discovery. This facility offers a comprehensive workflow, from high-throughput crystal preparation and automated diffraction data collection at the BioMAX beamline to advanced data processing and analysis using custom software tools like FragMAXapp and FragMAXproc. Key components include an extensive relational SQLite database, various fragment libraries, laboratory automation equipment, and a range of bespoke software solutions. FragMAX has conducted numerous successful screening campaigns, serving both academic and industrial users. Users benefit from comprehensive support, and stringent data management. Here, we provide an overview of the different components of the facility and details of their practical implementation.