Table 4. Structure determination and refinement.
Values in parentheses are for the outer shell.
| Resolution range () | 27.63.0 (3.213.00) |
| Completeness (%) | 99.8 (100) |
| Cutoff | 0 |
| No. of reflections, working set | 15492 (2722) |
| No. of reflections, test set | 1049 (206) |
| Final R cryst | 0.173 (0.202) |
| Final R free | 0.225 (0.306) |
| E.s.d. (Luzzati plot) () | 0.3 |
| No. of non-H atoms | |
| Protein | 5676 |
| Ion | 2 |
| Water | 8 |
| Total | 5686 |
| R.m.s. deviations | |
| Bonds () | 0.010 |
| Angles () | 1.3 |
| Average B factors (2) | |
| Protein | 44 |
| Ion | 38 |
| Water | 21 |
| Ramachandran plot† | |
| Most favored (%) | 95.9 |
| Allowed (%) | 99.5 |
| PDB code | 5cir |
†
Obtained using MolProbity (Chen et al., 2010 ▸).