TABLE 4.
Crystallographic data
Rmerge = Σ|Ih − 〈Ih〉|/ΣIh, where 〈Ih〉 is the average intensity over symmetry-equivalent measurements. Rwork = Σ|Fo − Fc|/ΣFo, where summation is data used in refinement. The summation for Rfree was calculated with data (5%) not used in refinement. Numbers in parentheses represent values in the highest resolution shell.
| Parameter | Value |
|---|---|
| Data collection | |
| Resolution (Å) | 1.7 |
| Space group | P212121 |
| Cell constants (Å) | a = 96.4, b = 105.0, c = 107.7 |
| Mosaicity (degrees) | 0.33–0.48 |
| Wavelength (Å) | 1.0750 |
| Completeness (%) | 99.6 (99.6) |
| Rmerge | 0.067 (0.734) |
| Total reflections | 119,867 |
| Unique reflections | 27,872 |
| Average I/σ | 11.3 (2.89) |
| Redundancy | 7.0 (6.9) |
| Refinement | |
| Rwork | 0.169 |
| Rfree | 0.191 |
| No. of atoms | |
| Protein | 5,578 |
| Solvent | 1,077 |
| Ligand | 48 |
| Average B factors (Å2) | |
| Protein | 20.7 |
| Solvent | 26.1 |
| Ligand | 18.4/ 20.9 |
| Root mean square deviation | |
| Bond lengths (Å) | 0.007 |
| Bond angles (degrees) | 1.322 |
| Ramachandran (%) | |
| Most favored | 96.4 |
| Allowable | 3.3 |
| Outlier | 0.4 |