NOBUGS 2004 Conference

New Opportunities for Better User Group Software

October, 18-20, 2004 at PSI, Switzerland

Abstract Submitted for NOBUGS2004

Methods, and software for high-throughput data collection in macromolecular crystallography the Brookhaven experience

R.M. Sweet, D. Schneider, H. Robinson, J. Skinner, J. Jiang, R. Buono, M. Cowan, H. Bosshard, W. Nolan

The Research Resource for Macromolecular Crystallography (PXRR) is a group of about 24 workers who operate six beam lines at the National Synchrotron Light Source (NSLS). We have a long-standing drive to provide visitors to our synchrotron PX facilities with easy-to-use tools that let them focus on the crystallographic problem at hand, and software development is a central aspect of this. We have presented numerous innovations in the field: the first electronic area-sensitive detector at a beamline in the US (‘91), on-site computer resources for real-time data reduction (‘91), a graphical user interface (GUI) for diffractometer and data-reduction control (‘92), an integrated GUI for beamline control and data-collection (‘93), automated spectrum analysis during MAD data collection (‘95), “one-button” data reduction with graphical analysis tools (‘96), integrated data-collection strategy prediction (‘97), web-based remote experimental observation of the experiment (‘98), web-based experimental control (‘99), and automatic experiment logging into a web-viewable log file (‘00). Our work may have provided some inspiration for software packages that appeared later. We have been defining a new paradigm for use of the synchrotron by structural biologists. Rapid Access is the norm for ordinary beamline visits. We provide fluid access to all of our work stations – the investigators see a sea of photons and it’s not unusual either for visitors to switch to a more appropriate beam line during a visit or to operate two at once. We also have implemented a successful mail-in (so-called FedEx) operation wherein investigators send us frozen specimens, ready for diffraction studies. This requires a consistent look-and-feel among the experimental stations; this is accomplished largely through software. To adapt a robotic specimen changer we are developing a relational database system that provides web access to describe the specimens, and then automatic tracking of experimental procedures. In this lecture we’ll review the requirements on software defined by an ever increasing pace of science in synchrotron-based macromolecular crystallography, and will describe our response to this challenge.

Abstract File: abstract00122.txt


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