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Recent advances in high‐throughput techniques for macromolecular crystallography have highlighted the importance of structure‐based drug design (SBDD), and the demand for synchrotron use by pharmaceutical researchers has increased. Thus, in collaboration with Astellas Pharma Inc., we have constructed a new high‐throughput macromolecular crystallography beamline, AR‐NE3A, which is dedicated to SBDD. At AR‐NE3A, a photon flux up to three times higher than those at existing high‐throughput beams at the Photon Factory, AR‐NW12A and BL‐5A, can be realized at the same sample positions. Installed in the experimental hutch are a high‐precision diffractometer, fast‐readout, high‐gain CCD detector, and sample exchange robot capable of handling more than two hundred cryo‐cooled samples stored in a Dewar. To facilitate high‐throughput data collection required for pharmaceutical research, fully automated data collection and processing systems have been developed. Thus, sample exchange, centering, data collection, and data processing are automatically carried out based on the user’s pre‐defined schedule. Although Astellas Pharma Inc. has a priority access to AR‐NE3A, the remaining beam time is allocated to general academic and other industrial users.

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 and is being commissioned at BL5A and NW12A (PF, PF‐AR, KEK, Tsukuba, Japan).

An integrated controlling system and a unified database for high throughput protein crystallography experiments have been developed. Main features of protein crystallography experiments (purification, crystallization, crystal harvesting, data collection, data processing) were integrated into the software under development. All information necessary to perform protein crystallography experiments is stored (except raw X‐ray data that are stored in a central data server) in a MySQL relational database. The database contains four mutually linked hierarchical trees describing protein crystals, data collection of protein crystal and experimental data processing. A database editor was designed and developed. The editor supports basic database functions to view, create, modify and delete user records in the database. Two search engines were realized: direct search of necessary information in the database and object oriented search. The system is based on TCP/IP secure UNIX sockets with four predefined sending and...

A control system for high-throughput protein crystallography experiments has been developed based on a multilevel secure (SSL v2/v3) UNIX socket under the Linux operating system. Main features of protein crystallography experiments (purification, crystallization, loop preparation, data collecting, data processing) are dealt with by the software. All information necessary to perform protein crystallography experiments is stored (except raw X-ray data, that are stored in Network File Server) in a relational database (MySQL). The system consists of several servers and clients. TCP/IP secure UNIX sockets with four predefined behaviors [(a) listening to a request followed by a reply, (b) sending a request and waiting for a reply, (c) listening to a broadcast message, and (d) sending a broadcast message] support communications between all servers and clients allowing one to control experiments, view data, edit experimental conditions and perform data processing remotely. The usage of the interface software is well suited for developing well organized control software with a hierarchical structure of different software units (Gaponov et al., 1998), which will pass and receive different types of information. All communication is divided into two parts: low and top levels. Large and complicated control tasks are split into several smaller ones, which can be processed by control clients independently. For communicating with experimental equipment (beamline optical elements, robots, and specialized experimental equipment etc.), the STARS server, developed at the Photon Factory, is used (Kosuge et al., 2002). The STARS server allows any application with an open socket to be connected with any other clients that control experimental equipment. Majority of the source code is written in C/C++. GUI modules of the system were built mainly using Glade user interface builder for GTK+ and Gnome under Red Hat Linux 7.1 operating system.