Serial and Macromolecular Crystallography at Beamline P11

Abstract

P11 at PETRA III (DESY, Hamburg) is a high-throughput instrument for macromolecular crystallography (1). P11 has tuneable photon energy between 5.5 - 28 keV having the Eiger2 X 16M as the stationary detector and the possibility of using a CdTe-detector for higher energies. Beam size from 200 x 200 μm to 4 x 9 μm can be used with a maximum photon flux of 1.3 x 10^13 ph/s at 12 keV energy. The automatic sample changer is based on the unipuck format with a total capacity of 23 pucks having an mount-unmount cycle of approximately 36 s, which brings the beamtime down to ca. 2 min per sample. P11 is a very diverse environment and the experimental hutch can accommodate various non-standard experiments e.g. via the long term proposal (LTP) scheme. For example, serial synchrotron crystallography (SSX) is enabled with sample delivery through various types of solid supports or the TapeDrive setup, which allows time-resolved room temperature experiments by the mix-and-diffuse method (2), and has been developed through the LTP scheme along with the real-time autoprocessing with CrystFEL (3). Furthermore, SSX data collections can be combined with inserting a chopper wheel that produces short X-ray pulses for time-resolved experiments. The SSX experiments are controlled through a graphical user interface, and online data analysis is available for real time evaluation and indexing via OnDA Monitor (4).This year MXCuBE will be employed as the default control software with the integration to ISPyB for tracking shipments, communicating the sample details to MXCuBE, as well as acting as a data archive. The establishment of parallel autoprocessing pipelines in addition to the currently used, XDSAPP-based (5) pipeline, and the implementation of strategy calculation including dose estimation are also planned. Furthermore, these software developments are synchronising P11 with the EMBL PETRA III beamlines for the future foundation of a uniform structural biology village at PETRA IV.[1] Burkhardt A., et al., Status of the crystallography beamlines at PETRA III. Eur. Phys. J. Plus 131, 56 (2016)[2] Beyerlein K. R., et al., Mix-and-diffuse serial synchrotron crystallography. IUCrJ 4, 769-777 (2017)[3] White T. A., et al., Recent developments in CrystFEL. J. Appl. Cryst. 49, 680-689 (2016)[4] Mariani V., et al., OnDA: online data analysis and feedback for serial X-ray imaging. J. Appl. Cryst. 49, 1073-1080 (2016)[5] Sparta KM, et al., XDSAPP2.0. J. Appl. Cryst. 49, 1085-1092 (2016