Automated model building and protein identification in cryo-EM maps

作者：Kiarash Jamali, Lukas Käll, Rui Zhang, Alan Brown, Dari Kimanius, Sjors H. W. Scheres · 发表于：Nature · 年份：2024 · DOI：10.1038/s41586-024-07215-4 · 被引用次数：659 · 研究领域：Enzyme Structure and Function、Genomics and Phylogenetic Studies、Glycosylation and Glycoproteins Research

Abstract Interpreting electron cryo-microscopy (cryo-EM) maps with atomic models requires high levels of expertise and labour-intensive manual intervention in three-dimensional computer graphics programs 1,2 . Here we present ModelAngelo, a machine-learning approach for automated atomic model building in cryo-EM maps. By combining information from the cryo-EM map with information from protein sequence and structure in a single graph neural network, ModelAngelo builds atomic models for proteins that are of similar quality to those generated by human experts. For nucleotides, ModelAngelo builds backbones with similar accuracy to those built by humans. By using its predicted amino acid probabilities for each residue in hidden Markov model sequence searches, ModelAngelo outperforms human experts in the identification of proteins with unknown sequences. ModelAngelo will therefore remove bottlenecks and increase objectivity in cryo-EM structure determination.