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一个用于基于人工智能的冷冻电镜图谱增强的标注数据集。

A labeled dataset for AI-based cryo-EM map enhancement.

作者信息

Giri Nabin, Chen Xiao, Wang Liguo, Cheng Jianlin

机构信息

Electrical Engineering and Computer Science, University of Missouri, Columbia, 65211, MO, USA.

NextGen Precision Health Institute, University of Missouri, Columbia, 65211, MO, USA.

出版信息

Comput Struct Biotechnol J. 2025 Jun 30;27:2843-2850. doi: 10.1016/j.csbj.2025.06.041. eCollection 2025.

Abstract

Cryogenic electron microscopy (cryo-EM) has transformed structural biology by enabling near atomic resolution imaging of macromolecular complexes. However, cryo-EM density maps suffer from intrinsic noise arising from structural sources, shot noise, and digital recording, which complicates accurate model building. While various methods for denoising cryo-EM density maps exist, there is a lack of standardized datasets for benchmarking artificial intelligence (AI) approaches. Here, we present an open-source dataset for cryo-EM density map denoising comprising 650 high-resolution (1-4 Å) experimental maps paired with three types of generated label maps: regression maps capturing idealized density distributions, binary classification maps distinguishing structural elements from background, and atom-type classification maps. Each map is standardized to 1 Å voxel size and validated through Fourier Shell Correlation analysis, demonstrating substantial resolution improvements in label maps compared to experimental maps. This resource bridges the gap between structural biology and artificial intelligence communities, allowing researchers to develop and benchmark innovative methods for enhancing cryo-EM density maps.

摘要

低温电子显微镜(cryo-EM)通过实现对大分子复合物的近原子分辨率成像,变革了结构生物学。然而,cryo-EM密度图存在源于结构源、散粒噪声和数字记录的固有噪声,这使得准确的模型构建变得复杂。虽然存在各种用于cryo-EM密度图去噪的方法,但缺乏用于基准测试人工智能(AI)方法的标准化数据集。在此,我们展示了一个用于cryo-EM密度图去噪的开源数据集,该数据集包含650个高分辨率(1 - 4 Å)实验图,并与三种类型的生成标签图配对:捕获理想化密度分布的回归图、区分结构元素与背景的二元分类图以及原子类型分类图。每个图都标准化为1 Å体素大小,并通过傅里叶壳层相关分析进行验证,结果表明与实验图相比,标签图在分辨率上有显著提高。这一资源弥合了结构生物学和人工智能领域之间的差距,使研究人员能够开发和基准测试用于增强cryo-EM密度图的创新方法。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9c4b/12271583/8170988e6932/gr001.jpg

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