Table 3. Structure-solution and refinement information.
Values in parentheses are for the outer shell.
| Resolution range (Å) | 45.98–2.00 (2.052–2.000) |
| Completeness (%) | 99.9 |
| No. of reflections, working set | 32650 (2401) |
| No. of reflections, test set | 1734 (106) |
| Final R cryst | 0.178 (0.200) |
| Final R free | 0.229 (0.274) |
| No. of non-H atoms | |
| Protein | 3351 |
| Ion | 20 |
| Ligand | 24 |
| Solvent | 204 |
| Total | 3599 |
| R.m.s. deviations | |
| Bonds (Å) | 0.021 |
| Angles (°) | 2.157 |
| Average B factors (Å2) | |
| Protein | 26.35 |
| Ion | 46.30 |
| Ligand | 54.59 |
| Water | 33.81 |
| Ramachandran statistics† (%) | |
| Favoured | 96.46 |
| Allowed | 2.12 |
| Outliers | 1.42 |
†
As determined by MolProbity (Chen et al., 2010 ▸).