A Fully Automated Small Molecule Single Crystal X-Ray Diffraction System: poster

Abstract

Ever decreasing data collection times and an explosion in demand present us with the situation where an automated single crystal instrument is not only desirous but essential. This poster presents our new system that has been developed around a Bruker Nonius Kappa CCD diffractometer and a Mitsubishi Movemaster RV-1A industrial robot, affectionately know as BruNo. The Bruker Nonius control software, COLLECT[1], supports access to its methods and functions and along with its programmers documentation has made possible the integration of the diffractometer with the sample changing robot. In addition it has enabled the streamlining of the data collection procedure to an intelligent but completely automated state. The current setup utilises a rack of 24 premounted samples that can be run with no user intervention from crystal quality evaluation to completed structure. The experiment is run from a virtual sample pallet where sample pertinent data can be rapidly entered, and global parameters set. The fist sample is subsequently mounted by BruNo and series of prescans performed to determine the diffraction characteristics of the crystal. The unit cell is determined and further image analysis carried out to select optimal parameters for the data collection. Once this is complete the data processing is spawned off as a separate process and the resultant files fed to Dr Yang Li’s automatic crystal solution and refinement package. Meanwhile, the next sample has already begun its journey through the same set of processes. As well as routine data collections this system is ideal for screening polymorphs and solvates and searching for that elusive good crystal from a bad bunch.

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Identifiers

ORCID for Mark E Light: orcid.org/0000-0002-0585-0843

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