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. B 24 , 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.

- Publication Date:

- Grant/Contract Number:
- AC02-05CH11231; ANR-10-INSB-05-01

- Type:
- Published Article

- Journal Name:
- Acta Crystallographica Section D Structural Biology

- Additional Journal Information:
- Journal Name: Acta Crystallographica Section D Structural Biology Journal Volume: 74 Journal Issue: 7; Journal ID: ISSN 2059-7983

- Publisher:
- International Union of Crystallography (IUCr)

- Sponsoring Org:
- USDOE

- Country of Publication:
- United Kingdom

- Language:
- English

- OSTI Identifier:
- 1441078

```
Afonine, Pavel V., Adams, Paul D., and Urzhumtsev, Alexandre.
```*From deep TLS validation to ensembles of atomic models built from elemental motions. II. Analysis of TLS refinement results by explicit interpretation*. United Kingdom: N. p.,
Web. doi:10.1107/S2059798318005764.

```
Afonine, Pavel V., Adams, Paul D., & Urzhumtsev, Alexandre.
```*From deep TLS validation to ensembles of atomic models built from elemental motions. II. Analysis of TLS refinement results by explicit interpretation*. United Kingdom. doi:10.1107/S2059798318005764.

```
Afonine, Pavel V., Adams, Paul D., and Urzhumtsev, Alexandre. 2018.
"From deep TLS validation to ensembles of atomic models built from elemental motions. II. Analysis of TLS refinement results by explicit interpretation". United Kingdom.
doi:10.1107/S2059798318005764.
```

```
@article{osti_1441078,
```

title = {From deep TLS validation to ensembles of atomic models built from elemental motions. II. Analysis of TLS refinement results by explicit interpretation},

author = {Afonine, Pavel V. and Adams, Paul D. and Urzhumtsev, Alexandre},

abstractNote = {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. B 24 , 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.},

doi = {10.1107/S2059798318005764},

journal = {Acta Crystallographica Section D Structural Biology},

number = 7,

volume = 74,

place = {United Kingdom},

year = {2018},

month = {6}

}