Table 4. Structure refinement.
Values in parentheses are for the outer shell.
| Crystal | CotE(349–712), monoclinic | CotE(349–712), hexagonal |
|---|---|---|
| Resolution range (Å) | 45.09–1.30 (1.33–1.30) | 54.37–2.10 (2.15–2.10) |
| Completeness (%) | 97.89 (96.11) | 99.96 (99.93) |
| σ Cutoff | None | None |
| No. of reflections | ||
| Working set | 89793 (6466) | 37274 (2679) |
| Test set | 4557 (328) | 1918 (154) |
| Final R cryst | 0.106 (0.119) | 0.22 (0.41) |
| Final R free | 0.133 (0.158) | 0.27 (0.43) |
| Cruickshank DPI | 0.039 | |
| No. of non-H atoms | ||
| Protein | 2843 | 2699 |
| Additives | 53 | 14 |
| Ligand | 33 | — |
| Water | 490 | 138 |
| Total | 3419 | 2851 |
| R.m.s. deviations | ||
| Bonds (Å) | 0.020 | 0.016 |
| Angles (°) | 2.47 | 1.78 |
| Average B factors (Å2) | ||
| Protein | 13.5 | 58.8 |
| Additives | 33.0 | 90.3 |
| Ligand | 28.2 | — |
| Water | 29.6 | 64.0 |
| Ramachandran plot | ||
| Favoured regions (%) | 90.1 | 87.5 |
| Additionally allowed (%) | 9.9 | 11.8 |
| Outliers (%) | 0 | 0.3 |