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Gold Standard for macromolecular crystallography diffraction data

DOI: 10.1107/S2052252520008672 DOI Help

Authors: Herbert J. Bernstein (Brookhaven National Laboratory) , Andreas Forster (DECTRIS Ltd) , Asmit Bhowmick (Lawrence Berkeley National Laboratory) , Aaron S. Brewster (Lawrence Berkeley National Laboratory) , Sandor Brockhauser (European XFEL; Biological Research Centre Szeged (BRC); University of Szeged) , Luca Gelisio (Center for Free-Electron Laser Science) , David R. Hall (Diamond Light Source) , Filip Leonarski (Swiss Light Source) , Valerio Mariani (Center for Free-Electron Laser Science) , Gianluca Santoni (European Synchrotron Radiation Facility) , Clemens Vonrhein (Global Phasing Ltd) , Graeme Winter (Diamond Light Source)
Co-authored by industrial partner: No

Type: Journal Paper
Journal: Iucrj , VOL 7

State: Published (Approved)
Published: September 2020

Open Access Open Access

Abstract: Macromolecular crystallography (MX) is the dominant means of determining the three-dimensional structures of biological macromolecules. Over the last few decades, most MX data have been collected at synchrotron beamlines using a large number of different detectors produced by various manufacturers and taking advantage of various protocols and goniometries. These data came in their own formats: sometimes proprietary, sometimes open. The associated metadata rarely reached the degree of completeness required for data management according to Findability, Accessibility, Interoperability and Reusability (FAIR) principles. Efforts to reuse old data by other investigators or even by the original investigators some time later were often frustrated. In the culmination of an effort dating back more than two decades, a large portion of the research community concerned with high data-rate macromolecular crystallography (HDRMX) has now agreed to an updated specification of data and metadata for diffraction images produced at synchrotron light sources and X-ray free-electron lasers (XFELs). This `Gold Standard' will facilitate the processing of data sets independent of the facility at which they were collected and enable data archiving according to FAIR principles, with a particular focus on interoperability and reusability. This agreed 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 programs and pipelines. Just as with the IUCr CBF/imgCIF standard from which it arose and to which it is tied, the NeXus/HDF5 NXmx Gold Standard application definition is intended to be applicable to all detectors used for crystallography, and all hardware and software developers in the field are encouraged to adopt and contribute to the standard.

Journal Keywords: structural biology; serial crystallography; macromolecular diffraction data format; synchrotrons; XFELs; NeXus; HDF5; NXmx; CBF; imgCIF

Subject Areas: Technique Development, Biology and Bio-materials


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