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Best practices for high data-rate macromolecular crystallography (HDRMX).
Structural Dynamics ( IF 3.670 ) Pub Date : 2020-01-09 , DOI: 10.1063/1.5128498
Herbert J Bernstein 1 , Lawrence C Andrews 2 , Jorge A Diaz 1 , Jean Jakoncic 3 , Thu Nguyen 4 , Nicholas K Sauter 5 , Alexei S Soares 3 , Justin Y Wei 6 , Maciej R Wlodek 4 , Mario A Xerri 6
Affiliation  

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.

中文翻译:

高数据速率大分子晶体学(HDRMX)的最佳实践。

在大分子晶体学中,较高的通量,较小的光束和更快的检测器为使用大量非常小的样品的实验打开了大门,这些样品可以揭示多晶型物和动力学,但需要重新设计在同步加速器和XFEL处成像的方法( X射线自由电子激光器)。管理更多数量级图像的需求以及文件系统的局限性促使从简单的每个图像一个文件的系统(例如CBF)过渡到图像容器系统(例如HDF5)。这进一步增加了计算机和网络上的负载,并且需要重新检查元数据的表示。在本文中,我们讨论了此问题改进方法对图像进行聚类的三个重要组成部分,以更好地支持多态和动力学实验,
更新日期:2020-01-09
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