Table 4.
Data collection and refinement statistics
| Dataset | High-resolution dataset* | Low-resolution dataset* |
| Data collection | ||
| Space group | P3112 | H32 |
| Unit cell dimensions (Å) | a = b = 120.2; c = 77.8 | a = b = 209.7; c = 127.4 |
| Resolution range (Å) | 62.3–2.30 (2.43–2.30) | 46.8–3.20 (3.37–3.20) |
| Reflections (measured/unique) | 166,049/28,423 | 90,441/17,855 |
| Completeness (%) | 99.8 (99.0) | 99.9 (98.8) |
| Multiplicity | 5.8 (4.1) | 2.6 (2.5) |
| Rsym | 0.061 (0.683) | 0.143 (0.807) |
| Rpim | 0.027 (0.375) | 0.070 (0.403) |
| Mean [(I)/σ (I)] | 16.6 (2.1) | 9.9 (1.8) |
| Complexes per asymmetric unit | 1 | 1 |
| Matthews coefficient (Å3 Da−1) | 3.77 | 6.12 |
| Solvent content (%) | 67.4 | 79.9 |
| Refinement | ||
| Resolution range (Å) | 32.7–2.30 | 46.8–3.20 |
| Rfactor/free Rfactor (%) | 16.9/20.1 | 17.7/20.8 |
| No. of unique reflections (working/test set) | 26,958/1,438 | 17,853/911 |
| Water molecules | 87 | 23 |
| Ions | 1 Na+ | 1 Na+ |
| Total number of atoms | 2,611 | 2,512 |
| Average overall B factor (Å2) | 64.6 | 83.6 |
| Average protein B factor (Å2) | 64.8 | 83.5 |
| Average main-chain B factor (Å2) | 61.7 | 81.0 |
| Average side-chain B factor (Å2) | 67.8 | 86.0 |
| Average water B factor (Å2) | 54.8 | 65.4 |
| rmsd bonded Bs (Å2) | 5.64 | 8.64 |
| rmsd bond lengths (Å) | 0.007 | 0.009 |
| rmsd bond angles (°) | 1.041 | 1.256 |
*Values in parentheses correspond to the outermost resolution shell. Each dataset was collected from a single crystal.