Table 3. Structure solution and refinement.
Values in parentheses are for the highest resolution shell.
| Resolution range (Å) | 20.0–2.5 |
| Completeness (%) | 95.2 |
| σ Cutoff | 1 |
| No. of reflections, working set | 42863 |
| No. of reflections, test set | 2354 |
| Final R cryst | 0.18 |
| Final R free † | 0.22 |
| No. of non-H atoms | |
| Total | 7909 |
| Protein | 7801 |
| Ion | 23 |
| Water | 88 |
| R.m.s. deviations | |
| Bonds (Å) | 0.019 |
| Angles (°) | 1.96 |
| Average B factors (Å2) | |
| Overall | 57.39 |
| Protein | 58.04 |
| Ion | 56.76 |
| Water | 51.47 |
| Ramachandran plot | |
| Most favoured (%) | 93.60 |
| Allowed (%) | 5.98 |
†
The free R factor was calculated using a randomly selected 5% of reflections that were omitted from refinement.