TLS MODELLING OF ANISOTROPY IN MACROMOLECULAR REFINEMENT

4/16/2002


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Table of Contents

TLS MODELLING OF ANISOTROPY IN MACROMOLECULAR REFINEMENT

Aims

Contributions to atomic U

Rigid body model

Rigid body motion

TLS parameters

Use of TLS

TLS in refinement

At what resolution can I use TLS?

Implementation in REFMAC

NCS

PPT Slide

PPT Slide

Choice of TLS groups

PPT Slide

PPT Slide

PPT Slide

PPT Slide

Equivalent isotropic B factors

PPT Slide

PPT Slide

Output of TLSANL

PPT Slide

PPT Slide

Ex. 1 - mannitol dehydrogenase

Ex. 2 - light harvesting complex

PPT Slide

TLS models

PPT Slide

Ex. 3 - peptide-MHC complexes

Example 4 - GAPDH

GAPDH: R factors

TLS values - 1 TLS group

Screw axes - 1 TLS group

Contributions to equivalent isotropic B factor

Bís from NCS-related chains

Correlations between NCS-related B's

Application of NCS restraints

Example 5: GerE

GerE

GerE: R factors

Contributions to equivalent isotropic B factor

Acknowledgements

Author: Martyn Winn, CCP4/Daresbury