Table 2.
Data collection and refinement statistics
| Parameter | Valuea |
|---|---|
| Wavelength (Å) | 0.9765 |
| Space group | P212121 |
| a (Å) | 55.09 |
| b (Å) | 72.87 |
| c (Å) | 175.55 |
| Resolution (Å) | 39.3–2.7 (2.84–2.70) |
| α = β = γ (°) | 90.0 |
| Total/unique reflections | 87,616/20,077 |
| Redundancy | 4.4 (4.5) |
| % Completion | 99.7 (100.0) |
| I/σ | 9.0 (1.9) |
| Rsym (%)b | 9.0 (57.4) |
| Rcrystc/Rfreed | 0.209/0.262 |
| Root mean square deviations | |
| Bonds (Å) | 0.007 |
| Angles | 1.06 |
| Dihedrals | 15.09 |
| Average B values (Å2) | |
| Main chain | 41.5 |
| Side chains and water | 48.9 |
| All atoms | 45.8 |
| Ramachandran plot | |
| Most favored region (%) | 94.6 |
| Additional favored region (%) | 5.4 |
a
Values in parentheses are for the highest-resolution shell.
b
Rsym = ΣΣi| Ii − <I> |/Σ<I>, where <I> is the mean intensity of the n reflections with intensities Ii and common indices h, k, and l.
c
R factor = Σhkl||Fobs|−k|Fcal|/Σhkl|Fobs|, where Fobs and Fcal are observed and calculated structure factors, respectively.
d
For Rfree, the sum is extended over a subset of reflections (∼5.0%) excluded from all stages of refinement. Of a total of 20,077 reflections, 1,016 were used for Rfree calculations.