Control system for high-throughput protein crystallography experiments

Structural Biology Research Center, Photon Factory, KEK, Japan
â—‹Yury Alexandrovich Gaponov Naohiro Matsugaki Nobuo Honda Kumiko Sasajima Noriyuki Igarashi Masahiko Hiraki Yusuke Yamada Soichi Wakatsuki

An integrated client-server control system (PCCS) with a unified relational database (PCDB) has been developed for high-throughput protein crystallography experiments on synchrotron beamlines. The major steps in protein crystallographic experiments (purification, crystallization, crystal harvesting, data collection, and data processing) are integrated into the software. All information necessary for performing protein crystallography experiments is stored in the PCDB database (except raw X-ray diffraction data, which is stored in the Network File Server). To allow all members of a protein crystallography group to participate in experiments, the system was developed as a multi-user system with secure network access based on TCP/IP secure UNIX sockets. Secure remote access to the system is possible from any operating system with X-terminal and SSH/X11 (Secure Shell with graphical user interface) support. Currently, the system covers the high-throughput X-ray data collection stages. Experimental schedule is created and stored in the database in advance or at beamline (using the database editor PCDBEditor or the StepWizard procedure of user's control application PCCTools) and can be executed at once or step-by-step allowing to correct the experiment strategy. The crystal changing and centering are automated. To increase the efficiency of the high-throughput experiment the beamline equipment operations are performed in parallel, when it is possible. The source code of the main PCCS applications and modules is written in C/C++. The main operating system is Linux. PCDB database was built using MySQL software. The system is being commissioned at BL5A and NW12A beamlines (PF, PF-AR, KEK, Tsukuba, Japan).