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时间分辨X射线数据分析的实际考量

Practical considerations for the analysis of time-resolved x-ray data.

作者信息

Schmidt Marius

机构信息

Physics Department, University of Wisconsin-Milwaukee, Milwaukee, Wisconsin 53211, USA.

出版信息

Struct Dyn. 2023 Aug 16;10(4):044303. doi: 10.1063/4.0000196. eCollection 2023 Jul.

DOI:10.1063/4.0000196
PMID:37600452
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC10435274/
Abstract

The field of time-resolved macromolecular crystallography has been expanding rapidly after free electron lasers for hard x rays (XFELs) became available. Techniques to collect and process data from XFELs spread to synchrotron light sources. Although time-scales and data collection modalities can differ substantially between these types of light sources, the analysis of the resulting x-ray data proceeds essentially along the same pathway. At the base of a successful time-resolved experiment is a difference electron density (DED) map that contains chemically meaningful signal. If such a difference map cannot be obtained, the experiment has failed. Here, a practical approach is presented to calculate DED maps and use them to determine structural models.

摘要

自从硬X射线自由电子激光（XFEL）问世后，时间分辨大分子晶体学领域迅速发展。从XFEL收集和处理数据的技术传播到了同步辐射光源。尽管这些类型的光源在时间尺度和数据收集方式上可能有很大差异，但对所得X射线数据的分析基本上是沿着相同的路径进行的。成功的时间分辨实验的基础是包含化学意义信号的差分电子密度（DED）图。如果无法获得这样的差分图，实验就失败了。本文提出了一种实用方法来计算DED图并使用它们来确定结构模型。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e9eb/10435274/06d75caaba4e/SDTYAE-000010-044303_1-g009.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e9eb/10435274/b8a85f6a4f23/SDTYAE-000010-044303_1-g001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e9eb/10435274/1ad2c134d599/SDTYAE-000010-044303_1-g002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e9eb/10435274/710dde9676e1/SDTYAE-000010-044303_1-g003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e9eb/10435274/d044548ed8a3/SDTYAE-000010-044303_1-g004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e9eb/10435274/05bb807f31c8/SDTYAE-000010-044303_1-g005.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e9eb/10435274/addae075c72f/SDTYAE-000010-044303_1-g006.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e9eb/10435274/0e03bac7c254/SDTYAE-000010-044303_1-g007.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e9eb/10435274/c99cdd87c2fc/SDTYAE-000010-044303_1-g008.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e9eb/10435274/06d75caaba4e/SDTYAE-000010-044303_1-g009.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e9eb/10435274/b8a85f6a4f23/SDTYAE-000010-044303_1-g001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e9eb/10435274/1ad2c134d599/SDTYAE-000010-044303_1-g002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e9eb/10435274/710dde9676e1/SDTYAE-000010-044303_1-g003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e9eb/10435274/d044548ed8a3/SDTYAE-000010-044303_1-g004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e9eb/10435274/05bb807f31c8/SDTYAE-000010-044303_1-g005.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e9eb/10435274/addae075c72f/SDTYAE-000010-044303_1-g006.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e9eb/10435274/0e03bac7c254/SDTYAE-000010-044303_1-g007.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e9eb/10435274/c99cdd87c2fc/SDTYAE-000010-044303_1-g008.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e9eb/10435274/06d75caaba4e/SDTYAE-000010-044303_1-g009.jpg

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