The field of structural biology by X-ray crystallography has benefitted greatly from technological advances in recent years. Automation, highly brilliant beamlines at 3rd generation synchrotron sources and high frame-rate pixel array detectors have together enabled extremely rapid collection of most MX datasets. In tandem, large area photon-counting detection, microfocus beams and high quality X-ray optics have brought more challenging projects within reach. At the cutting edge of this technological advance, the demonstration of FEL nano-crystallography offers the tantalising prospect of a new era of structural biology at large facilities, with a concomitant step change in data rates and requirements for computationally intensive processing.
There is a clear need for new software for diffraction data analysis, designed to cope with the ever increasing volumes and rates of data collection, and with the developments in experimental methodology, from shutterless, fine-sliced rotation scans through to the randomly-oriented snapshots of serial crystallography. To keep up with these technological advances it is to be expected that this new software would utilise techniques of parallel processing using multiple CPU and GPU machines, facilitating not just speed, but highly accurate analysis based on a comprehensive physical model.
The DIALS series of meetings are an initiative of the BioStruct-X project WP6, to provide a forum for technical discussions in the area of data integration. The first of these meetings will be centred around a survey of experiences from the development of existing data reduction packages, illustrations of current limitations and ongoing developments, with a view to setting the scene for Biostruct-X developments and others. As such the meeting will consist of three sessions: historical perspectives, challenging cases and ongoing developments, with an emphasis on discussion rather than formal presentations.