Abstract
In macromolecular crystallography, higher flux, smaller beams, and faster detectors open the door to experiments with very large numbers of very small samples that can reveal polymorphs and dynamics but require re-engineering of approaches to the clustering of images both at synchrotrons and XFELs (X-ray free electron lasers). The need for the management of orders of magnitude more images and limitations of file systems favor a transition from simple one-file-per-image systems such as CBF to image container systems such as HDF5. This further increases the load on computers and networks and requires a re-examination of the presentation of metadata. In this paper, we discuss three important components of this problem—improved approaches to the clustering of images to better support experiments on polymorphs and dynamics, recent and upcoming changes in metadata for Eiger images, and software to rapidly validate images in the revised Eiger format.
Highlights
Higher flux, smaller beams, and faster detectors open the door to experiments with very large numbers of very small samples that can reveal polymorphs and dynamics but require re-engineering of approaches to the clustering of images both at synchrotrons and XFELs (X-ray free electron lasers)
Enabled by changes in technology, macromolecular crystallography is increasingly able to extend its focus from the average state observed in a single crystal or in a few merged crystals to studies of families of distinct structural states observed by single-shot or small wedge probes of a large ensemble of tiny crystals or microfocus probes of one or more larger crystals
Smaller beams, and faster detectors open the door to experiments with very large numbers of very small samples that can reveal polymorphs and dynamics but require re-engineering of approaches to the clustering of images both at synchrotrons and XFELs (X-ray free electron lasers)
Summary
Enabled by changes in technology, macromolecular crystallography is increasingly able to extend its focus from the average state observed in a single crystal or in a few merged crystals to studies of families of distinct structural states observed by single-shot or small wedge probes of a large ensemble of tiny crystals or microfocus probes of one or more larger crystals This transition is driving a series of disruptive changes in the way diffraction data are collected, processed, and archived. The management of orders of magnitude more images and limitations of file systems favor a transition from simple one-file-per-image systems such as CBF to image container systems such as HDF5 This further increases the load on computers and networks, and the use of data coming from multiple runs at multiple beamlines requires a re-examination of the presentation of metadata. We discuss three important components of this problem: improved approaches to the clustering of images to better support experiments on polymorphs and dynamics, recent and upcoming changes in metadata for Eiger images, and software to rapidly validate images in the revised Eiger format
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