Anisotropic refinement

From Proteopedia

Anisotropic refinement is included among the strategies for macromolecular refinement.

Analysis

PARVATI - Protein Anisotropic Refinement Validation and Analysis Tool. The PARVATI server accepts a PDB file containing ANISOU records or TLS records.

ANISOU records

• The ANISOU records present the anisotropic temperature factors.
• The anisotropic temperature factors (columns 29 - 70) are scaled by a factor of 10**4 (Angstroms**2) and are presented as integers.

• The anisotropic temperature factors are stored in the same coordinate frame as the atomic coordinate records.

• ANISOU values are listed only if they have been provided by the depositor. The depositor provides ANISOU records, PDB verifies their format.

• The anisotropic temperature factors are related to the corresponding ATOM/HETATM isotropic temperature factors as B(eq), as described in the ATOM and HETATM sections.

Some PDB entries that include ANISOU records

• 3kg2
• 4un3, 4un4, and 4un5

Related

TLSView: A Molecular Viewer for TLS Rigid Body Motion

See Also

• Temperature value
• Quality assessment for molecular models

References

• Merritt EA. Expanding the model: anisotropic displacement parameters in protein structure refinement. Acta Crystallogr D Biol Crystallogr. 1999 Jun;55(Pt 6):1109-17. PMID:10329772

• Merritt EA. Comparing anisotropic displacement parameters in protein structures. Acta Crystallogr D Biol Crystallogr. 1999 Dec;55(Pt 12):1997-2004. PMID:10666575

• Painter J, Merritt EA. A molecular viewer for the analysis of TLS rigid-body motion in macromolecules. Acta Crystallogr D Biol Crystallogr. 2005 Apr;61(Pt 4):465-71. Epub 2005, Mar 24. PMID:15809496 doi:10.1107/S0907444905001897