Table 2. Structure solution and refinement.
Values in parentheses are for the outer shell.
| CRABPI-L29C–MYR | CRABPI-L29C–DC645 | CRABPII–DC479 | CRABPII–DC645 | |
|---|---|---|---|---|
| Resolution range (Å) | 36.05–1.64 | 110.46–2.41 | 66.99–1.80 | 45.36–1.71 |
| Completeness (%) | 99.9 (100.0) | 99.9 (99.3) | 99.6 (99.1) | 100.0 (100.0) |
| No. of reflections, working set | 43108 | 19078 | 23016 | 17753 |
| No. of reflections, test set | 2049 | 848 | 1125 | 889 |
| Final R cryst | 0.19 | 0.20 | 0.19 | 0.18 |
| Final R free | 0.22 | 0.25 | 0.25 | 0.20 |
| No. of non-H atoms | ||||
| Protein | 2212 | 2158 | 2184 | 1091 |
| Ligand | 37 | 25 | 52 | 25 |
| Water | 154 | 39 | 158 | 89 |
| Total | 2403 | 2222 | 2394 | 1205 |
| R.m.s. deviations | ||||
| Bonds (Å) | 0.0121 | 0.0088 | 0.0083 | 0.0120 |
| Angles (°) | 1.699 | 1.559 | 1.547 | 1.745 |
| Average B factors (Å2) | ||||
| Protein | 37.11 | 57.51 | 30.19 | 39.21 |
| Ligand | 51.40 | 49.98 | 27.41 | 32.24 |
| Water | 45.79 | 44.85 | 37.43 | 44.93 |
| Ramachandran plot | ||||
| Most favoured (%) | 97.03 | 95.88 | 95.94 | 97.78 |
| Allowed (%) | 2.23 | 3.00 | 3.32 | 1.48 |
| High energy (%) | 0.74 | 1.12 | 0.74 | 0.74 |