Table 4. Structure refinement.
Values in parentheses are for the outer shell.
| Resolution range (Å) | 49.02–1.60 (1.6193–1.5982) |
| Completeness (%) | 99.1 |
| σ Cutoff | F > 1.99σ(F) |
| No. of reflections, working set | 72391 (2337) |
| No. of reflections, test set | 3650 (122) |
| Final R cryst † | 0.184 (0.281) |
| Final R free ‡ | 0.217 (0.312) |
| No. of non-H atoms | |
| Protein | 4422 |
| Ion | 25 |
| Ligand | 45 |
| Water | 755 |
| Total | 5247 |
| R.m.s. deviations | |
| Bonds (Å) | 0.008 |
| Angles (°) | 1.085 |
| Average B factors (Å2) | |
| Protein | 13.9 |
| Ion | 24.1 |
| Ligand | 38.9 |
| Water | 25.4 |
| Ramachandran plot | |
| Favoured regions (%) | 99.1 |
| Additionally allowed (%) | 0.7 |
†
R
cryst = 
.
‡
R free is calculated as R cryst but for 5.0% of the total reflections that were chosen at random and omitted from refinement.