A standard data format for 3DED/MicroED. 2023

David Geoffrey Waterman, and Noemi Frisina, and C David Owen, and Graeme Winter, and Pedro Nunes
STFC, Rutherford Appleton Laboratory, Didcot OX11 0FA, UK; Research Complex at Harwell, Rutherford Appleton Laboratory, Didcot OX11 0FA, UK. Electronic address: david.waterman@stfc.ac.uk.

Electron diffraction from three dimensional crystals, as a technique for solving molecular structures, is rapidly increasing in popularity. The development of methodology and software has borrowed, to great effect, from macromolecular X-ray crystallography. However, standardization lags behind the development of the technique, and practitioners are forced to work with inadequate data formats that are unable to capture a full description of their experiments. This creates obstacles that are increasingly difficult to overcome as experiments become ever faster and the need for data autoprocessing becomes more pressing. We present a data format standard based on best practice from macromolecular crystallography and demonstrate how the adoption of this standard enabled autoprocessing of datasets collected with a high-throughput detector system.

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