Accelerating crystal structure determination with iterative AlphaFold prediction.

ABSTRACT: Experimental structure determination can be accelerated with artificial intelligence (AI)-based structure-prediction methods such as AlphaFold. Here, an automatic procedure requiring only sequence information and crystallographic data is presented that uses AlphaFold predictions to produce an electron-density map and a structural model. Iterating through cycles of structure prediction is a key element of this procedure: a predicted model rebuilt in one cycle is used as a template for prediction in the next cycle. This procedure was applied to X-ray data for 215 structures released by the Protein Data Bank in a recent six-month period. In 87% of cases our procedure yielded a model with at least 50% of C^α atoms matching those in the deposited models within 2 Å. Predictions from th

SUBMITTER: Terwilliger TC 

PROVIDER: S-EPMC9986801 | biostudies-literature | 2023 Mar

REPOSITORIES: biostudies-literature