Table 1.
Data Collection and Refinement Statistics
| Data Collection | ||
|---|---|---|
| X-ray source | ESRF ID23.EH1 | In-house |
| Space group | P212121 | P212121 |
| Unit cell dimensions (a, b, c) (Å) (α, β, γ) (°) | 31.30, 47.63, 89.36, 90, 90, 90 | 31.232, 47.258, 89.105, 90, 90, 90 |
| Molecules in the asymmetric unit | 1 | 1 |
| Resolution range (outer shell) (Å)a | 29.79-1.70 (1.79-1.70) | 89.10-2.20 (2.30-2.20) |
| Number of reflections | 15,382 | 12,682 |
| Completeness (%)a | 100.0 (100.0) | 99.8 (99.0) |
| Multiplicitya | 13.3 (13.7) | 38.09 (17.63) |
| I/σ (I)a | 24.3 (7.6) | 27.24 (5.66) |
| Rpim | 0.026 (0.132) | |
| Rsigmaab | 0.0302 (0.1879) | |
| Refinement Statistics | ||
| Rworking (%) | 18.51 | |
| Rfree (%) | 22.12 | |
| Solvent content | 42.07 | |
| Average B factors (Å2) | 23.78 | |
| Average B factors for Ca2+ (Å2) | 17.31 | |
| Rmsd from ideal values | ||
| Bond lengths (Å) | 0.006 | |
| Bond angles (°) | 1.027 | |
a
Values in parentheses correspond to the highest-resolution shell.
b
Rsigma =