Journal
ACTA CRYSTALLOGRAPHICA SECTION D-STRUCTURAL BIOLOGY
Volume 74, Issue -, Pages 621-631Publisher
INT UNION CRYSTALLOGRAPHY
DOI: 10.1107/S2059798318005764
Keywords
TLS model; TLS refinement; atomic displacement parameters; rigid-body motion; ensemble of atomic models; atomic model validation; PDB
Funding
- NIH [GM063210]
- Phenix Industrial Consortium
- US Department of Energy [DE-AC02-05CH11231]
- French Infrastructure for Integrated Structural Biology (FRISBI) [ANR-10-INBS-05]
- Instruct-ERIC
Ask authors/readers for more resources
TLS modelling was developed by Schomaker and Trueblood to describe atomic displacement parameters through concerted (rigid-body) harmonic motions of an atomic group [Schomaker & Trueblood (1968), Acta Cryst. B24, 63-76]. The results of a TLS refinement are T, L and S matrices that provide individual anisotropic atomic displacement parameters (ADPs) for all atoms belonging to the group. These ADPs can be calculated analytically using a formula that relates the elements of the TLS matrices to atomic parameters. Alternatively, ADPs can be obtained numerically from the parameters of concerted atomic motions corresponding to the TLS matrices. Both procedures are expected to produce the same ADP values and therefore can be used to assess the results of TLS refinement. Here, the implementation of this approach in PHENIX is described and several illustrations, including the use of all models from the PDB that have been subjected to TLS refinement, are provided.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available