Table 4. Structure solution and refinement of monomeric CRM197 (PDB entry 7rrw).
Values in parentheses are for the outer shell.
| Resolution range (Å) | 16.00–2.00 (2.051–2.000) |
| Completeness (%) | 99.1 |
| σ Cutoff | F > 0.000σ(F) |
| No. of reflections, working set | 40508 (2994) |
| No. of reflections, test set | 2222 (154) |
| Final R cryst | 0.178 (0.195) |
| Final R free | 0.217 (0.245) |
| Cruickshank DPI | 0.087 |
| No. of non-H atoms | |
| Total | 4316 |
| Protein | 3884 |
| Solvent | 424 |
| R.m.s. deviations | |
| Bond lengths (Å) | 0.009 |
| Angles (°) | 1.545 |
| Average B factors (Å2) | |
| Protein | 27.5 |
| Water | 45.1 |
| Ramachandran plot | |
| Most favored (%) | 93.2 |
| Allowed (%) | 6.8 |