Publications by authors named "G Bricogne"

The validation of structural models obtained by macromolecular X-ray crystallography against experimental diffraction data, whether before deposition into the PDB or after, is typically carried out exclusively against the merged data that are eventually archived along with the atomic coordinates. It is shown here that the availability of unmerged reflection data enables valuable additional analyses to be performed that yield improvements in the final models, and tools are presented to implement them, together with examples of the results to which they give access. The first example is the automatic identification and removal of image ranges affected by loss of crystal centering or by excessive decay of the diffraction pattern as a result of radiation damage.

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Article Synopsis
  • In January 2020, a workshop at EMBL-EBI focused on data needs for cryoEM structure deposition and validation, specifically in single-particle analysis.
  • The workshop gathered 47 experts to discuss data processing, model building, validation, and archiving, leading to consensus recommendations.
  • The report outlines the workshop's goals, key discussions, challenges for future methods, and the progress made on implementing the recommendations.
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Article Synopsis
  • - A workshop at EMBL-EBI in January 2020 brought together 47 experts to discuss data needs for cryoEM structures, focusing particularly on single-particle analysis.
  • - The report outlines the workshop's purpose, the discussions held, and the consensus recommendations made by the attendees.
  • - It also highlights future challenges in method development and notes the progress made on implementing some of the recommendations discussed.
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The ability to utilize a hybrid-photon-counting detector to its full potential can significantly influence data quality, data collection speed, as well as development of elaborate data acquisition schemes. This paper facilitates the optimal use of EIGER2 detectors by providing theory and practical advice on (i) the relation between detector design, technical specifications and operating modes, (ii) the use of corrections and calibrations, and (iii) new acquisition features: a double-gating mode, 8-bit readout mode for increasing temporal resolution, and lines region-of-interest readout mode for frame rates up to 98 kHz. Examples of the implementation and application of EIGER2 at several synchrotron sources (ESRF, PETRA III/DESY, ELETTRA, AS/ANSTO) are presented: high accuracy of high-throughput data in serial crystallography using hard X-rays; suppressing higher harmonics of undulator radiation, improving peak shapes, increasing data collection speed in powder X-ray diffraction; faster ptychography scans; and cleaner and faster pump-and-probe experiments.

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Nowadays, progress in the determination of three-dimensional macromolecular structures from diffraction images is achieved partly at the cost of increasing data volumes. This is due to the deployment of modern high-speed, high-resolution detectors, the increased complexity and variety of crystallographic software, the use of extensive databases and high-performance computing. This limits what can be accomplished with personal, offline, computing equipment in terms of both productivity and maintainability.

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