Table 1.
Data collection and refinement statistics. Values in parentheses are for highest-resolution shell.
| Data collection | |
|---|---|
| No. of crystals | 1 |
| Space group | P43212 |
| Cell dimensions | |
| a, b, c; Å | 76.04, 76.04, 104.92 |
| α, β, γ; ° | 90, 90, 90 |
| Resolution, Å | 37.55–1.75 (1.81–1.75) |
| Rmerge‡ | 0.093 (3.79) |
| Rpim§ | 0.025 (0.98) |
| I/σI¶ | 19.04 (0.77) |
| Wilson B factor, Å2 | 34.15 |
| Total reflections | 474,706 (48,958) |
| Unique reflections | 31,708 (3,116) |
| Completeness, % | 99.91 (99.84) |
| Redundancy | 15.0 (15.7) |
| CC(1/2)# | 1 (0.324) |
| Refinement | |
| Resolution, Å | 37.55–1.75 |
| Reflections | 31,695 (3,112) |
| Free reflections | 1,829 (180) |
| Rworkll/Rfree** | 0.1920/0.2185 |
| Ramachandran plot | |
| Favored, % | 98.76 |
| Allowed, % | 1.24 |
| Outliers, % | 0.00 |
| No. of atoms | |
| Protein | 2,039 |
| Ligand | 5 |
| Water | 212 |
| B-factors | |
| Protein | 42.87 |
| Ligand | 84.84 |
| Water | 42.37 |
| R.m.s deviations | |
| Bond lengths, Å | 0.004 |
| Bond lengths, Å | 0.59 |
| PDB ID code | 6NVM |
‡Rmerge, ΣhklΣi|Ii(hkl) − 〈I(hkl)〉|/ΣhklΣi Ii(hkl), where Ii(hkl) is the intensity for an observation of a reflection and 〈I(hkl)〉 is the average intensity of all symmetry-related observations of a reflection.
§Rpim, Σhkl √(1/n − 1) Σi|Ii(hkl) − 〈I(hkl)〉|/ΣhklΣi Ii(hkl).
¶I/σI, signal to noise ratio.
#CC(1/2), percentage of correlation between intensities from random half-datasets.
llRwork, Σhkl||Fobs| − k|Fcalc||/Σhkl|Fobs|.
**Rfree, as Rwork, calculated from the free reflections excluded from refinement.