Having started my research activity in computational areas of X-ray crystallography, I became increasingly drawn towards the combined instrumental and computational aspects of diffraction experiments under the influences of Roger Fourme and Richard Kahn in the mid-eighties, an influence that has persisted to this day.
I will describe my group’s efforts over the past decade to develop methods and software for designing optimised diffraction experiments, controlling their execution and processing the measured images so as to consistently deliver improved data quality while remaining compatible with high levels of automation. Other approaches choose to emphasise the speed and simplicity of each experiment and to then rely on jointly post-processing large numbers of datasets to yield higher-quality results than does each individual dataset. A comparative illustration of the two approaches, from a fragment screening campaign, will be given.
Finally a discussion will be invited on the theme: “Why still try and collect better diffraction data in the age of AlphaFold2?”
Published on May 18, 2022