TABLE 3.
Crystallographic data collection and refinement statistics
| Parameter | Valuea |
|---|---|
| Data collection statistics | |
| Beamline | SSRF BL19U |
| Wavelength (Å) | 0.977750 |
| Resolution rage | 50.0–1.90 (2.01–1.90) |
| Space group | R3 |
| Cell dimensions | |
| a, b, c (Å) | 56.925, 56.925, 51.454 |
| α, β, γ (°) | 90, 90, 120 |
| Redundancy | 4.53 |
| Total no of reflections | 22,345 |
| No. of unique reflections | 4,928 |
| Rmerge (%)b | 7.3 (84.5) |
| I/σI | 11.21 (1.68) |
| Completeness (%) | 99.5 (97.3) |
| Refinement statistics | |
| Resolution range (Å) | 35.60–1.90 (2.34–1.90) |
| No. of reflections | 4,897 (245) |
| Rwork/Rfreec | 0.2057/0.2570 |
| No. of atoms | |
| Protein | 553 |
| Water | 23 |
| B factors | |
| Protein | 39.81 |
| Water | 47.21 |
| Root mean square deviations | |
| Bond length (Å) | 0.008 |
| Bond angle (°) | 0.810 |
| Ramachandran plot (%) | |
| Favored regions | 100 |
| Allowed regions | 0 |
| Disallowed regions | 0 |
a
Values in parentheses are those for the highest-resolution shell.
b
Rmerge = ∑hkl∑j|Ihkl,j − Ihkl|/∑hkl ∑jIhkl,j, where Ihkl is the average of symmetry-related observations of a unique reflection.
c
Rwork = ∑hkl||Fobs| − |Fcalc||/∑hkl|Fobs|, where h, k, and l are the indices of the reflections and Fobs and Fcalc are the observed and calculated structure factors deduced from the model, respectively. Rfree is defined as a cross-validation R factor for 5% of reflections against which the model was not refined.