Table 1. X-ray Data collection and refinement statistics.
| C5-OmCI-RaCI3 | C5-OmCI-RaCI1 | C5-OmCI-RaCI2 | |
|---|---|---|---|
| Data collection | |||
| Space group | P 21 21 21 | P 21 21 21 | P 21 21 21 |
| Cell dimensions | |||
| a, b, c (Å) | 104.9, 140.3, 211.3 | 105.3, 140.7, 210.4 | 106.0, 140.2, 209.8 |
| α, β, γ (°) | 90, 90, 90 | 90, 90, 90 | 90, 90, 90 |
| Resolution (Å) | 66.6-2.6 (2.7-2.6) | 94.1-3.1 (3.3-3.1) | 116.6-3.0 (3.2-3.0) |
| Rmerge | 0.08 (0.79) | 0.12 (0.95) | 0.11 (0.89) |
| I / σI | 9.3 (1.4) | 8.2 (1.4) | 8.1 (1.6) |
| Completeness (%) | 99 (100) | 100 (100) | 97 (96) |
| Redundancy | 3.8 (3.7) | 4.4 (4.3) | 4.6 (4.5) |
| Refinement | |||
| Resolution (Å) | 66.6-2.6 (2.7-2.6) | 94.1-3.1 (3.3-3.1) | 116.6-3.0 (3.2-3.0) |
| No. reflections | 96742 (9419) | 55783 (5464) | 64037 (6268) |
| Rwork / Rfree | 0.231 (0.399) / 0.267 (0.433) | 0.267 (0.426) / 0.281 (0.413) | 0.257 (0.405) / 0.282 (0.419) |
| No. atoms | |||
| Protein | 14432 | 14386 | 14412 |
| Ligand/ion | 68 | 34 | 34 |
| Water | 175 | 0 | 0 |
| B factors | |||
| Protein | 74 | 81 | 74 |
| Ligand/ion | 80 | 90 | 79 |
| Water | 51 | - | - |
| r.m.s. deviations | |||
| Bond lengths (Å) | 0.003 | 0.006 | 0.011 |
| Bond angles (°) | 0.61 | 0.75 | 0.89 |
Number of xtals was 1 for each structure.