Processing serial crystallographic data relies on precise knowledge of the experimental geometry, including detector layout and position. It requires accurate determination and refinement of the crystal’s unit cell and orientation in order to predict spot locations. It also needs good mosaicity estimates to know which spots to integrate, as well as reliable models for scaling, for correcting partiality, and for merging reflections from thousands of lattices, all while accounting for errors. During an experiment, all this must be done fast enough to provide real-time feedback to scientists trying to answer biological questions. Our implementation of an XFEL data reduction system using DIALS is presented, along with our latest graphical user interfaces for automated job submission and graphical fast feedback.
Host: Susanne Fangohr