Accurate model and ensemble refinement using cryo-electron microscopy maps and Bayesian inference - Institut Pasteur Accéder directement au contenu
Pré-Publication, Document De Travail Année : 2023

Accurate model and ensemble refinement using cryo-electron microscopy maps and Bayesian inference

Résumé

Converting cryo-electron microscopy (cryo-EM) data into high-quality structural models is a challenging problem of outstanding importance. Current refinement methods often generate unbalanced models in which physico-chemical quality is sacrificed for excellent fit to the data. Furthermore, these techniques struggle to represent the conformational heterogeneity averaged out in low-resolution regions of density maps. Here we introduce EMMIVox, a Bayesian inference approach to determine single-structure models as well as structural ensembles from cryo-EM maps. EMMIVox automatically balances experimental information with accurate physico-chemical models of the system and the surrounding environment, including waters, lipids, and ions. Explicit treatment of data correlation and noise as well as inference of accurate B-factors enable determination of structural models and ensembles with both excellent fit to the data and high stereochemical quality, thus outperforming state-of-the-art refinement techniques. EMMIVox represents a flexible approach to determine high-quality structural models that will contribute to advancing our understanding of the molecular mechanisms underlying biological functions.
Fichier principal
Vignette du fichier
2023.10.18.562710v1.full.pdf (12.53 Mo) Télécharger le fichier
Origine Fichiers produits par l'(les) auteur(s)
Licence

Dates et versions

pasteur-04271312 , version 1 (06-11-2023)

Licence

Identifiants

Citer

S E Hoff, F E Thomasen, K. Lindorff-Larsen, M. Bonomi. Accurate model and ensemble refinement using cryo-electron microscopy maps and Bayesian inference. 2023. ⟨pasteur-04271312⟩

Collections

PASTEUR CNRS ANR
22 Consultations
7 Téléchargements

Altmetric

Partager

Gmail Mastodon Facebook X LinkedIn More