Table 1.
Crystallographic data collection and refinement statistics
| Data collection | |
|---|---|
| Space group | C 2 |
| Cell dimensions (Å/°) | a = 103.4; b = 52.9; c = 73.6 |
| 90; 130.8; 90 | |
| Wavelength (Å) | 1.0 |
| Resolution range (Å) | 50–2.3 |
| Completeness (%)a | 85.5/43.2 |
| Observed reflections | 28 367 |
| Unique reflections | 11 612 |
| Multiplicitya | 2.4/1.9 |
| Rsym (%)a | 2.8/33.3 |
| mean I/σa | 19.3/2.4 |
| Refinement statistics | |
|---|---|
| Resolution range (Å) | 42.9–2.3 |
| Rwork (%)/Rfree (%)b | 19.3/24.8 |
| Average B‐factor (Åb) | 60.1 |
| Protein | 59.8 |
| Solvent | 64.6 |
| Number of atoms | 1 878 |
| Protein | 1 765 |
| Ligand | 32 |
| Water molecules | 81 |
| RMSD bond lengths | 0.005 |
| RMSD bond angles | 0.98 |
| Ramachandran favored (%) | 95 |
| Ramachandran allowed (%) | 0.45 |
| PDB ID | 4YDS.pdb |
a
Overall/last shell.
b
Rfree is the cross‐validation R factor for 10% of reflections against which the model was not refined.