Table 2.
Crystallographic data collection and refinement statistics
| Parameter | Name or value(s) for CooAdsc |
|---|---|
| Data collection | |
| Beamline | SSRL 11-1 |
| Wavelength (Å) | 1.07 |
| Space group | P1 |
| Cell a, b, c (Å) | 29.99, 46.87, 51.27 |
| Cell α, β, γ (o) | 83.72, 89.95, 74.58 |
| Resolution (Å) | 1.6 |
| Completeness (%)a | 94.9 (92.5) |
| No. of observed reflections | 131,428 |
| No. of unique reflections | 33,503 |
| Rsym (%)a,b | 0.025 (0.117) |
| I/σ(I)a | 34.1 (10.8) |
| Redundancy | 3.9 (4.0) |
| Wilson B value (Å2) | 24.5 |
| Mosaicity (o) | 0.2 |
| Refinement statistics | |
| Resolution limits (Å) | 19.7–1.6 |
| Molecules/unit cell | 2 |
| No. of reflections used | 31,826 |
| Rcryst (%)c | 22.2 |
| Rfree (%)d | 25.1 |
| No. of atoms | |
| Protein | 2,295 |
| Ligands | 6 |
| Water | 156 |
| Avg B factor (Å2) | |
| Protein | |
| Chain A | 21.6 |
| Chain B | 22.0 |
| Ligands | |
| Imidazole | 29.7 |
| Sodium ion | 21.1 |
| Water oxygen | 29.0 |
| RMSD bond angles (o) | 1.37 |
| RMSD bond lengths (Å) | 0.008 |
| Ramachandron plot | |
| Favored (%) | 99.0 |
| Allowed (%) | 1.0 |
a
Overall/last shell.
b
Rsym is the unweighted R value on I between symmetry mates.
c
Rcryst = Σhkl‖Fobs(hkl)| − |Fcalc(hkl)‖/Σhkl|Fobs(hkl)|.
d
Rfree is the cross-validation R factor for 5% of reflections against which the model was not refined.