Cryo2Struct: A Large Labeled Cryo-EM Density MapDataset for AI-based Reconstruction of ProteinStructures

Abstract

The advent of single-particle cryo-electron microscopy (cryo-EM) has brought forth a new era of structural biology, enabling the routine determination of large biological molecules and their complexes at atomic resolution. The high-resolution structures of biological macromolecules and their complexes significantly expedite biomedical research and drug discovery. However, automatically and accurately building atomic models from high-resolution cryo-EM density maps is still time-consuming and challenging when template-based models are unavailable. Artificial intelligence (AI) methods such as deep learning trained on limited amount of labeled cryo-EM density maps generate inaccurate atomic models. To address this issue, we created a dataset called Cryo2StructData consisting of 7,600 preprocessed cryo-EM density maps whose voxels are labelled according to their corresponding known atomic structures for training and testing AI methods to build atomic models from cryo-EM density maps. It is larger and of higher quality than any existing, publicly available dataset. We trained and tested deep learning models on Cryo2StructData to make sure it is ready for the large-scale development of AI methods for building atomic models from cryo-EM density maps.