. Author manuscript; available in PMC: 2009 Dec 11.

Published in final edited form as: Proteins. 2003 Feb 1;50(2):177–183. doi: 10.1002/prot.10311

TABLE III.

Model Refinement and Quality

Resolution range (Å)	100 to 2.3
σ cutoff	2
No. of amino acids/heteroatoms/water	526/0/120
R (%)^a	22.1
R_free (%)^b	27.7
Mean temperature factor (Å²)	54.6
Overall B factor (Wilson plot) (Å²)	22.6
Ramachandran outliers (PROCHECK)^c	None
RMSD bond length (Å)^d	0.0098
RMSD bond angles (°)^d	1.5416
RMSD dihedrals (°)^d	23.8
RMSD improper (°)^d	1.02

R = Σ_hkl||F_o| – |F_c||/Σ_hkl|F_o|, where F_c and F_o are the calculated and observed structure factor amplitudes for reflection hkl, respectively.

R_free is the same as R but calculated over a 10% fraction of the reflection data that were randomly selected and not included in the refinement.

Program PROCHECK.¹⁵

Root-mean-square deviations from standard geometry values, as determined with the CNS¹⁸ program package.