FragMAX: the fragment-screening platform at the MAX IV Laboratory

Area of Science:

• Structural Biology
• Biochemistry
• Medicinal Chemistry

Background:

• High-throughput data collection at synchrotron facilities enables massive projects like in-crystal fragment screening.
• Large-scale facilities provide crucial support for structural biology research.
• Fragment screening requires efficient project management and computational power for data analysis and structure refinement.

Purpose of the Study:

• To introduce FragMAX, a comprehensive platform for fragment screening at the BioMAX beamline of MAX IV Laboratory.
• To describe how users are supported in X-ray-based fragment screenings.
• To detail the optimal exploitation of a fourth-generation storage ring for fragment screening.

Main Methods:

• Development and implementation of the FragMAX platform.
• Utilizing advanced synchrotron storage rings and beamline automation.
• Employing computational power for data processing and structure refinement.

Main Results:

• FragMAX facilitates efficient project management for fragment screening.
• The platform assists users in analyzing multiple datasets and identifying protein-fragment complexes.
• Optimized workflows leverage the capabilities of the MAX IV Laboratory's fourth-generation storage ring.

Conclusions:

• FragMAX enhances the accessibility and efficiency of X-ray-based fragment screening.
• The platform empowers research groups to integrate structural biology into their drug discovery efforts.
• Effective utilization of advanced synchrotron facilities is crucial for large-scale structural biology projects.