Use cases

Use Case 1 – EuXFEL Data in NeXus Golden Standard

NeXus demonstration
European XFEL logo

There were great efforts put in the last two decades in the research community to elaborate a common standard for high data-rate macromolecular crystallography (HDRMX). This agreed “Gold Standard” builds on the NeXus/HDF5 NXmx application definition and the International Union of Crystallography (IUCr) imgCIF/CBF dictionary, and it is compatible with major data-processing programmes and pipelines. Here we demonstrate the EuXFEL data packed into a NeXus file, which is fully compliant with the Gold Standard by design, since it is built directly from HDRMX NeXus definitions. We use open-source software developed both by community (cctbx) and in-house (extra-data).

Developers:

Herbert Bernstein, Andreas Förster, Asmit Bhowmick, Aaron Brewster, Sandor Brockhauser, Luca Gelisio, David Hall, Filip Leonarski, Valerio Mariani, Gianluca Santoni, Clemens Vonrheink, Graeme Winter, Anton Barty, Thomas Kluyver, Fabio Dall’Antonias, Yury Kirienk

References:

[1] Bernstein, H. J., Förster, A., Bhowmick, A., Brewster, A. S., Brockhauser, S., Gelisio, L., … & Winter, G. (2020). Gold Standard for macromolecular crystallography diffraction data. IUCrJ, 7(5), DOI: https://doi.org/10.1107/S2052252520008672

[2] CXI DB #80, DOI: https://dx.doi.org/10.11577/1464101

[3] A. Brewster, M. Wang, H. Bernstein. (2019). 68 image lysozyme dataset recorded on the Jungfrau 16M detector at SwissFEL and formatted as a NeXus file (Version 3) [Data set]. DOI: https://doi.org/10.5281/zenodo.3834335

Contact person:

Yury Kirienko (European XFEL)

More on PaNOSC github:

https://github.com/European-XFEL-examples/panosc-nexus

Should you have questions, comments or suggestions related to this use case, please write an email to use-case@panosc.eu

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