MX raw image data formats, metadata and validation

Satellite Workshop of the XXV IUCr Congress

"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 goniometry. 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 processing of datasets 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 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." [A. Förster, H. J. Bernstein, A. Bhoemick, A. S. Brewster, S. Brockhauser, L. Geliso, D. R. Hall, F. Leonarski, V. Mariani, G. Santoni, C. Vonrhein, G. Winter, "A Gold Standard for Macromolecular Diffraction Data", in preparation]

This is a tutorial workshop presented by the developers of the Gold Standard to introduce the community to this important upgrade to the interoperability and reusability of macromolecular crystallographic data for both synchrotrons and XFELS,and to give the participants an opportunity to work with and comment on the Gold Standard. To widely share best practices for metadata recording, we encourage the participation of neutron and chemical crystallographers.

The workshop will function as a purely virtual meeting via Zoom from 9 am to 3 pm Prague time (3 am to 9 pm New York time, 8 am to 2 pm London time) on 14 August 2021 with two breaks. In order to participate and receive the Zoom meeting room URL and agenda, contact Herbert J. Bernstein, [email protected], giving your name, institutional affiliation and email address by no later than 6 pm Prague time (noon New York time, 5 pm London time) on Friday 6 August 2021. Registration is limited to 100 persons. There will be no additional fee for the workshop virtual meeting registration.

Reminder: The CommDat user forum is at https://forums.iucr.org