TABLE 1.
Data collection and refinement statistics
| Parameter | Value(s)a |
|---|---|
| Space group properties | |
| Space group | C2221 |
| a, b, c (Å) | 54.10, 122.22, 69.05 |
| α, β, γ (Å) | 90.0, 90.0, 90.0 |
| No. of molecules/ASUb | 1 |
| Data collection statistics | |
| Beamline | X06DA |
| Wavelength (Å) | 1.000 |
| Resolution range (Å) | 50.0-1.35 |
| No. of observations | 433,802 |
| No. of unique reflections | 48,865 |
| Completeness (%) | 99.2 (97.3) |
| Rmerge (%)c | 9.4 (58.4) |
| I/σ(I) | 12.36 (1.9) |
| Refinement statistics | |
| Resolution range (Å) | 32.13-1.35 |
| No. of reflections, working set | 47,384 |
| No. of reflections, test set | 1,466 |
| R/Rfree (%) | 13.15/15.55 |
| No. of atoms | |
| Protein | 3,253 |
| Ligand | 51 |
| Water | 300 |
| RMS deviations | |
| Bond length (Å) | 0.007 |
| Bond angle (°) | 0.863 |
| Ramachandran plot (%) | |
| Most favored | 98.33 |
| Allowed | 1.67 |
| Disallowed | 0.00 |
| B-factors (Å) | |
| Main chain | 19.1 |
| Side chain and water | 27.7 |
a
The values in parentheses for the resolution range, completeness, Rmerge, and I/σ(I) correspond to the outermost-resolution shell. Data collection and refinement statistics values were measured using XDS and Phenix, respectively.
b
ASU, asymmetric units.
c
Rmerge = ΣhklΣj |I(hkl; j) − {I(hkl)}|/[ΣhklΣj {I(hkl)}], where I(hkl; j) is the jth measurement of the intensity of the unique reflection (hkl) and {I(hkl)} is the mean overall symmetry-related measurement.