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X-ray refinement significantly underestimates the level of microscopic heterogeneity in biomolecular crystals.

Abstract：

:Biomolecular X-ray structures typically provide a static, time- and ensemble-averaged view of molecular ensembles in crystals. In the absence of rigid-body motions and lattice defects, B-factors are thought to accurately reflect the structural heterogeneity of such ensembles. In order to study the effects of averaging on B-factors, we employ molecular dynamics simulations to controllably manipulate microscopic heterogeneity of a crystal containing 216 copies of villin headpiece. Using average structure factors derived from simulation, we analyse how well this heterogeneity is captured by high-resolution molecular-replacement-based model refinement. We find that both isotropic and anisotropic refined B-factors often significantly deviate from their actual values known from simulation: even at high 1.0 Å resolution and Rfree of 5.9%, B-factors of some well-resolved atoms underestimate their actual values even sixfold. Our results suggest that conformational averaging and inadequate treatment of correlated motion considerably influence estimation of microscopic heterogeneity via B-factors, and invite caution in their interpretation.

journal_name

Nat Commun

journal_title

Nature communications

authors

Kuzmanic A,Pannu NS,Zagrovic B

doi

10.1038/ncomms4220

subject

Has Abstract

pub_date

2014-01-01 00:00:00

pages

3220

issn

2041-1723

pii

ncomms4220

journal_volume

5

pub_type

杂志文章

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