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A Robust Single-Particle Cryo-Electron Microscopy cryo-EM Processing Workflow with cryoSPARC, RELION, and Scipion

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通过3D电子衍射实现的自动化纳米晶体海绵工作流程

Sofiia Butonova¹, Yinlin Chen¹, Jung Cho¹

¹Department of Chemistry, Stockholm University, Stockholm SE-106 91, Sweden.

Journal of the American Chemical Society

|March 5, 2026

概括

一个新的纳米晶体海绵 (NanoCS) 工作流程使用3D电子衍射 (3D ED) 和自动分析来从微小的晶体中确定有机分子结构,克服了以前方法的局限性.

科学领域:

晶体学晶体学是指结晶学.
材料科学材料科学材料科学
有机化学有机化学

背景情况:

结晶海绵 (CS) 方法通过使用多孔材料来确定有机分子的3D结构,而无需结晶.
目前的CS限制包括需要大型单晶和对纳米晶体进行手动分析.
三维电子衍射 (3D ED) 能够从纳米尺寸的晶体中确定结构.

研究的目的:

开发一种自动化工作流程,用于在纳米晶体海绵中使用3D ED进行有机分子的初始结构分析.
用自动化分析来证明纳米晶体海绵 (NanoCS) 策略的一般适用性.

主要方法:

开发了一个基于3D ED的NanoCS工作流程,集成了客人浸泡,低剂量冷数据收集和自动结构解决方案/精制.
增强了AutoSolveX管道,用于自动客户识别和结构分析.
以纳米晶体木为基础的金属有机框架 (MOF),SU-100,被用作原型晶体海绵.

主要成果:

纳米CS战略成功地确定了通过液体,溶液或蒸汽引入的10种有机分子的结构.
使用AutoSolveX实现了客分子的自动识别和精细化,采用在低电子流动和冷条件下收集的3D ED数据.
证实了SU-100孔内的客分子的周期性排列,通过各种分子间相互作用进行介导.

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结论:

纳米CS工作流与自动结构分析相结合,为常规的初始结构确定提供了一个实用和高通量平台.
这种方法克服了传统的CS方法和纳米晶体材料手动分析的局限性.
它可以有效地阐明纳米晶体材料中存在的有机分子的结构.