Table 2. Refinement Statistics.
| resolution limits (Å) | 30.0–2.25 |
| overall R factora (%)/no. of reflections | 20.1/49929 |
| working R factor (%)/no. of reflections | 19.8/47391 |
| free R factor (%)/no. of reflections | 25.8/2538 |
| no. of protein atoms | 6762 |
| no. of heteroatoms | 222 |
| average B value (Å2) | |
| protein atoms | 44.8 |
| ligand | 32.5 |
| solvent | 42.7 |
| weighted root-mean-square deviation from ideality | |
| bond lengths (Å) | 0.015 |
| bond angles (deg) | 1.8 |
| planar groups (Å) | 0.007 |
| Ramachandran regions (%)b | |
| most favored | 90.6 |
| additionally allowed | 9.0 |
| generously allowed | 0.4 |
| disallowed | 0.0 |
a
R factor = (∑|Fo – Fc|/∑|Fo|) × 100, where Fo is the observed structure factor amplitude and Fc is the calculated structure factor amplitude.
b
Distribution of Ramachandran angles according to PROCHECK.32