Recovering Conformational Heterogeneity from PDB at Scale: 60k Structures

CatAstro_Piyush · x · 2026-08-13

A new study leveraged the qFit tool to recover hidden conformational heterogeneity signals from the Protein Data Bank (PDB) at scale.

Background: Experiments like X-ray crystallography and cryo-EM measure an ensemble of protein states, but conventional refinement collapses this signal into a single set of coordinates, losing underlying dynamics.
Results: Researchers re-refined structures resolved better than 2 Å, generating over 60,000 multiconformer models.
Significance: This represents the largest dataset of experimentally derived ensemble protein structural models to date. 83.7% of these models exhibit a lower Rfree compared to originally deposited PDB structures, providing valuable new training data for structural biology predictors.

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