Table 3. Structure solution and refinement.
Values in parentheses are for the outer shell.
| Resolution range (Å) | 45.77–3.20 (3.45–3.20) |
| Completeness (%) | 95.8 |
| No. of reflections, working + test sets | 8446 (1544) |
| No. of reflections, test set | 677 (135) |
| Final R cryst | 0.274 (0.342) |
| Final R free | 0.288 (0.405) |
| No. of non-H atoms | |
| Protein | 3138 |
| Ion | 1 |
| Ligand | 27 |
| Total | 3166 |
| R.m.s. deviations | |
| Bonds (Å) | 0.006 |
| Angles (°) | 0.992 |
| Average B factors (Å2) | |
| Protein | 65.8 |
| Ion | 179.2 |
| Ligand | 61.6 |
| Ramachandran plot | |
| Most favoured (%) | 93.9 |
| Allowed (%) | 6.1 |
| Outliers (%) | 0 |
| Rotamer outliers (%) | 0.30 |
| Overall MolProbity score | 2.13 |
| PDB code | 5dtu |