Table V.
Refinement statistics
| WlaRA | WlaRB | |
|---|---|---|
| Resolution limits (Å) | 50–2.14 | 50–2.0 |
| aR-factor (overall)%/no. reflections | 20.9/38,950 | 18.3/39,347 |
| R-factor (working)%/no. reflections | 20.7/37,071 | 17.9/37,330 |
| R-factor (free)%/no. reflections | 26.3/1879 | 24.5/2017 |
| Number of protein atoms | 3411 | 4308 |
| Number of heteroatoms | 296 | 389 |
| Average B values | ||
| Protein atoms (Å2) | 45.0 | 27.0 |
| Ligand (Å2) | 52.6 | 24.6 |
| Solvent (Å2) | 49.3 | 28.5 |
| Weighted RMS deviations from ideality | ||
| Bond lengths (Å) | 0.013 | 0.013 |
| Bond angles (°) | 2.1 | 2.0 |
| Planar groups (Å) | 0.009 | 0.008 |
| Ramachandran regions (%)b | ||
| Most favored | 84.8 | 89.0 |
| Additionally allowed | 15.2 | 10.5 |
| Generously allowed | – | 0.3 |
| Disallowed | – | 0.2 |
aR-factor = (Σ|Fo − Fc|/Σ|Fo|) x 100, where Fo is the observed structure-factor amplitude and Fc is the calculated structure-factor amplitude.
bDistribution of Ramachandran angles according to PROCHECK (Laskowski et al. 1993).