TABLE 1.
Diffraction data and refinement statistics
| Diffraction data statistics | |
| Space group | C2 |
| Cell dimensions | a = 100.07 Å, b = 24.71 Å, c = 60.9 Å, β = 100.1° |
| Solvent content (%) | 36.95 |
| No. of molecules in ASU | 1 |
| Resolution range (Å) | 50–1.9 |
| No. of unique reflections | 11497 |
| Overall Rsym (%) | 8.4 (23.1)a |
| Completeness (%) | 96.3 (74)a |
| I/σ | 12.9 (3.9)a |
| Refinement statistics | |
| Resolution range ( Å) | 20–1.9 |
| σ cutoff for refinement | > 0 |
| Rcrystal (Rfree) | 0.18 (0.22) |
| No. of reflections in work set | 10594 |
| No. of reflections in test set | 524 |
| No. of nonhydrogen protein atoms | 1364 (B factor: 21.5) |
| No. of calcium atoms | 4 (B factor: 16.6) |
| No. of water molecules | 88 (B factor: 28.7) |
| No. of solvent molecules | 4 (B factor: 38.6) |
| Root mean square deviation bond length (Å) | 0.014 |
| Root mean square deviation bond angle (°) | 0.86 |
a Numbers in parentheses are for the highest resolution shell.