Table 2. Structure solution and refinement.
Values in parentheses are for the outer shell.
| Structure name | C-PC, P63-large | C-PC, P63-small | C-PC, R32 | C-PC, P21212 |
|---|---|---|---|---|
| Resolution range (Å) | 44.31–1.82 (1.88–1.82) | 46.85–1.45 (1.50–1.45) | 46.79–1.29 (1.33–1.29) | 47.84–2.16 (2.23–2.16) |
| Completeness (%) | 99.85 (98.6) | 99.7 (99.0) | 99.0 (91.3) | 99.5 (95.2) |
| No. of reflections, working set | 48121 (4751) | 77950 (7749) | 99198 (9095) | 65951 (6449) |
| No. of reflections, test set | 2100 (208) | 1067 (106) | 1691 (155) | 2098 (205) |
| Final R cryst | 0.179 (0.35) | 0.178 (0.483) | 0.153 (0.244) | 0.204 (0.328) |
| Final R free | 0.201 (0.40) | 0.208 (0.475) | 0.170 (0.257) | 0.258 (0.393) |
| No. of non-H atoms | ||||
| Protein | 2528 | 2531 | 2613 | 7508 |
| Ligand | 209 | 148 | 129 | 485 |
| Water | 223 | 402 | 334 | 165 |
| Total | 2960 | 3081 | 3160 | 8158 |
| R.m.s. deviations | ||||
| Bonds (Å) | 0.013 | 0.006 | 0.007 | 0.013 |
| Angles (°) | 1.07 | 0.98 | 0.89 | 1.5 |
| Average B factors (Å2) | ||||
| Overall | 59.0 | 32.84 | 23.55 | 44.9 |
| Protein | 57.0 | 30.95 | 22.14 | 44.7 |
| Ligand | 84.7 | 35.91 | 21.98 | 50.0 |
| Water | 58.3 | 43.54 | 32.83 | 42.4 |
| Ramachandran plot | ||||
| Most favoured (%) | 98.2 | 98.17 | 98.47 | 97.25 |
| Allowed (%) | 1.5 | 1.83 | 1.53 | 2.75 |