Table 4. Structure solution and refinement.
Values in parentheses are for the outer shell.
| Resolution range (Å) | 19.50–2.19 (2.29–2.19) |
| Completeness (%) | 96.0 |
| σ Cutoff | F > 0.000σ(F) |
| No. of reflections, working set | 21445 (2181) |
| No. of reflections, test set | 1057 (106) |
| Final Rcryst | 0.185 (0.210) |
| Final Rfree | 0.252 (0.268) |
| Cruickshank DPI | 0.24 |
| No. of non-H atoms | |
| Protein | 3417 |
| Ligand (Ca2+) | 1 |
| Water | 202 |
| Total | 3620 |
| R.m.s. deviations | |
| Bond lengths (Å) | 0.009 |
| Angles (°) | 1.075 |
| Average B factors (Å2) | |
| Protein | 32.45 |
| Ligand (Ca2+) | 33.17 |
| Water | 36.29 |
| Ramachandran plot | |
| Favoured regions (%) | 93.3 |
| Allowed (%) | 6.7 |
| Outliers (%) | 0.00 |
| PDB code | 9buj |