Table III. Statistics of the final model.
| Resolution range (Å) | 8.0–1.7 |
|---|---|
| Sigma cut-off | 2.0 |
| No. of reflections used in refinement | 22 806 |
| Percentage of reflections used to calculate Rfree | 5.0 |
| Completeness of data in resolution range | 92.9 |
| No. of protein atoms | 1398 |
| No. of water molecules | 213 |
| No. of citrate molecules | 1 |
| R-factor (%)a | 20.8 |
| Free R-factor (%)b | 23.7 |
| R.m.s. deviations from ideal stereochemistry | |
| bond lengths (Å) | 0.009 |
| bond angles (°) | 1.51 |
| dihedrals (°) | 22.7 |
| impropers (°) | 0.98 |
| Mean B-factor for main chain (Å3) | 23.6 |
| R.m.s. deviation in main chain B-factor (Å3) | 1.5 |
| Mean B-factor for side chains (Å3) | 28.6 |
| R.m.s. deviation in side chain B-factors (Å3) | 2.8 |
| Ramachandran plot | |
| residues in most favored regions (%) | 92.7 |
| residues in additionally allowed regions (%) | 7.3 |
aR-factor = {Σ∥Fobs∣ – k∣Fcalc∥}/Σ∣Fobs∣
bFree R-factor = {ΣT∥Fobs∣ – k∣Fcalc∥}/ΣT∣Fobs∣, in which T is the test set.