From deep TLS validation to ensembles of atomic models built from elemental motions

Urzhumtsev, A.; Afonine, P.V.; Van Benschoten, A.H.; Fraser, J.S.; Adams, P.D.

doi:10.1107/S1399004715011426

Acta Crystallographica Section D
Acta Crystallographica
Section D STRUCTURAL BIOLOGY

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Figure 5
phenix.tls_as_xyz ensembles replicate TLS anisotropic motion. (a) GpdQ backbone with thermal ellipsoid representation of `entire molecule' TLS anisotropic B factors. (b) phenix.tls_as_xyz ensemble backbones produced from `entire molecule' TLS refinement. (c) Complete electron density predicted by `entire molecule' TLS refinement. (d) Global correlation coefficient between experimental structure-factor amplitudes F_obs of the original GpdQ `entire motion' refinement and phenix.tls_as_xyz ensembles of various sizes. Convergence values plateau at 0.935.

STRUCTURAL
BIOLOGY

ISSN: 2059-7983

Volume 71| Part 8| August 2015| Pages 1668-1683

https://doi.org/10.1107/S1399004715011426

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