ArticleActa crystallographica. Section A, Foundations of crystallography2011
Some B(eq) are more equivalent than others.
Article in Acta crystallographica. Section A, Foundations of crystallography, 2011. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 7 papers.
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Who cites it
7 citing papers in PubMed.
- Using graphlet degree vectors to predict atomic displacement parameters in protein structures.Acta crystallographica. Section D, Structural biology · 2023Article
- B-factor accuracy in protein crystal structures.Acta crystallographica. Section D, Structural biology · 2022Article
- Local and global analysis of macromolecular atomic displacement parameters.Acta crystallographica. Section D, Structural biology · 2020Article
- Clustering of atomic displacement parameters in bovine trypsin reveals a distributed lattice of atoms with shared chemical properties.Scientific reports · 2019Article
- Analysis and validation of macromolecular B values.Acta crystallographica. Section D, Structural biology · 2019Article
- From deep TLS validation to ensembles of atomic models built from elemental motions. II. Analysis of TLS refinement results by explicit interpretation.Acta crystallographica. Section D, Structural biology · 2018Article
- The Sampling of Conformational Dynamics in Ambient-Temperature Crystal Structures of Arginine Kinase.Structure (London, England : 1993) · 2016Article
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Abstract
Crystallographic structural models for macromolecules have typically included an isotropic displacement parameter B(iso) for each atom. In cases where the structural model instead includes anisotropic displacement parameters U(ij), the derived quantity B(eq) can be substituted for B(iso) for many purposes. B(eq) is not, however, the best predictor of the value B(iso) that would hypothetically have been obtained by direct refinement of an isotropic model. A new entity B(est) is proposed that represents an estimate for B(iso) that minimizes the Kullback-Leibler divergence from a paired anisotropic model. In general B(est)/B(eq) < 1, with the difference between the two values becoming larger for atoms that are more anisotropic. Although this difference does not affect direct refinement of either isotropic or anisotropic models, it is relevant to any analysis that compares isotropic and anisotropic models of the same underlying structure. In particular, it may lead to improved selection of multi-group TLS models based on analysis of an initial isotropic refinement.
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