Table 4. Structure solution and refinement.
Values in parentheses are for the outer shell.
| Resolution range (Å) | 59.15–1.52 (1.54–1.52) |
| Completeness (%) | 99.54 (94.00) |
| σ Cutoff | 1.34 |
| No. of reflections, working set | 104072 (3117) |
| No. of reflections, test set | 7123 (153) |
| Final R cryst | 0.1673 (0.2982) |
| Final R free | 0.1840 (0.3367) |
| Coordinate error: maximum-likelihood (Å) | 0.14 |
| No. of non-H atoms | |
| Protein | 5311 |
| Ligand | 57 |
| Water | 617 |
| Total | 5985 |
| R.m.s. deviations from ideal values | |
| Bonds (Å) | 0.004 |
| Angles (°) | 0.756 |
| Average B factors (Å2) | |
| Protein | 22.09 |
| Ligand | 15.01 |
| Water | 31.43 |
| Ramachandran plot (%) | |
| Favoured regions | 98.71 |
| Allowed regions | 1.29 |