SDU: Software for high throughput automated data collection at SLS MX

Recent advances in automation have fostered the development of unattended data collection services at a handful of synchrotron facilities worldwide. At the Swiss Light Source (SLS), the installation of new high throughput sample changers at all three macromolecular crystallography beamlines and the commissioning of the Fast Fragment and Compound Screening pipeline created a unique opportunity to automate data acquisition. In a manuscript recently accepted for publication in the Journal of Synchrotron Radiation, we report the DA+ microservice software stack upgrades, implementation of an automatic loop centering service and deployment of the Smart Digital User (SDU) software for unattended data collection. The SDU software is the decision making software responsible for communications between services, sample and device safety, sample centering, sample alignment with grid based X-ray diffraction, and finally, data collection.

The SDU software is best suited for samples containing a single crystal mounted in an appropriately sized loop, and well-known and characterized crystallization systems such as crystals from high throughput screening or fragment-based drug discovery pipelines. The SDU development coincided with the requirement for fully remote operation imposed by the COVID-19 pandemic and the release was well received by our users. The automated data collection mode is now utilized by several of our academic and commercial partners and by the end of 2022, SDU had measured 17568 samples for 39 separate user groups with a maximum throughput of 25 samples per hour at the X06SA beamline.