Table 4. Structure determination and refinement.
| Resolution range (Å) | 50.0–2.1 |
| Completeness (%) | 98.9 (100) |
| σ Cutoff | None |
| No. of reflections, working set | 61516 |
| No. of reflections, test set | 3283 |
| Final R cryst (%) | 19.72 |
| Final R free (%) | 22.87 |
| Cruickshank DPI | 0.1994 |
| No. of non-H atoms | |
| Protein | 7032 |
| Ion | 3 |
| Ligand | 45 |
| Water | 196 |
| Total | 7276 |
| R.m.s. deviations | |
| Bonds (Å) | 0.0082 |
| Angles (°) | 1.304 |
| Average B factors (Å2) | |
| Protein | 33.356 |
| Ion | 29.9 |
| Ligand | 26.3 |
| Water | 34.6 |
| Ramachandran plot | |
| Most favoured (%) | 97.8 |
| Allowed (%) | 2.2 |