TABLE II.
Refinement Statistics
| Space group | I222 | C2 |
| Resolution (Å) | 20.0–2.3 | 20.0–1.67 |
| Wavelength (Å) | 0.9787 | 0.9500 |
| Unique reflections, F ≥ 2σ(F) | 26,906 | 190,806 |
| Completeness (%)a | 94.3 (87.5) | 82.5 (37.1) |
| Protein atoms | 5448 | 15,793 |
| Nonprotein atoms | 259 H2O, 6 glycerol | 1414 H2O, 12 Co, 12 Hg, 36 glycerol, 36 MES, 90 SO4 |
| Rworkb | 0.176 (0.198) | 0.178 (0.206) |
| Rfreec | 0.258 (0.302) | 22.5 (26.9) |
| RMS from ideal geometry | ||
| Bond length (Å) | 0.012 | 0.021 |
| Bond angle (°) | 1.6 | 1.9 |
| Average B-factor (Å2) | ||
| Protein | 35 | 20 |
| H2O | 34 | 28 |
| Others | 44 | 28 |
| Ramachandran plot (%) | ||
| Most favored | 92.4 | 93.3 |
| Allowed | 7.6 | 6.7 |
| Generously allowed | 0.0 | 0.0 |
| Disallowed | 0.0 | 0.0 |
a
The values in parentheses are for the highest resolution shell.
b
Rwork = Σhkl||Fo| − |Fc||/Σhkl|Fo|.
c
Rfree is computed for reflections that were randomly selected and omitted from the refinement (1581 for space group I222 and 11,439 for space group C2).