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Best practices for high data-rate macromolecular crystallography (HDRMX)

机译:高数据速率大分子晶体学(HDRMX)的最佳实践

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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.
机译:在大分子晶体学,较高的助焊剂,较小的光束和更快的探测器上,较快地将门打开到具有非常大量的非常小的样本的实验,这些样本可以揭示多晶型物和动态,而需要重新工程在同步调节和XFELS( X射线自由电子激光器)。需要管理数量级的更多图像和文件系统的局限性支持从诸如CBF到图像容器系统(例如HDF5)的简单单反图像系统的转换。这进一步增加了计算机和网络的负载,并且需要重新检查元数据的呈现。在本文中,我们讨论了这种问题的三个重要组成部分 - 改进了图像的聚类方法,以更好地支持多晶型物和动态的实验,最新和即将到来的Eiger图像元数据的变化,以及以修订后的Eiger格式快速验证图像的软件。

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