TABLE 1.
Data collection and refinement statistics
| CP621–652/T21 | |
|---|---|
| Data collection | |
| Space group | H32 |
| Cell dimensions | |
| a, b, c (Å) | 44.97, 44.97, 209.24 |
| α, β, γ (°) | 90.00, 90.00, 120.00 |
| X-ray source | RIGAKU MICROMAX-007 HF |
| Wavelength (Å) | 1.54 |
| Data range (Å) | 23.70–1.74 |
| Reflections unique | 8804 |
| Rsyma (last shell) | 0.037 (0.207) |
| I/σI | 33.0 (5.6) |
| Completeness (%) (last shell) | 99.8 (98.7) |
| Redundancy (last shell) | 6.51 (3.84) |
| Refinement | |
| Resolution range (Å) | 23.70–1.74 |
| Reflections F > 0.06 (cross-validation) | 8596 (411) |
| Rworkb/Rfreec (last shell) | 0.1921/0.1968 (0.2063/0.2537) |
| Non-hydrogen protein atoms | 681 |
| Protein | 580 |
| Water | 87 |
| N-acetyl group | 3 |
| C-NH2 group | 1 |
| Acetate | 4 |
| Glycerol | 6 |
| B-factors average | 23.01 |
| Protein | 22.00 |
| N-Acetyl group | 38.16 |
| C-NH2 group | 14.94 |
| Acetate | 30.93 |
| Glycerol | 47.67 |
| Water | 31.88 |
| Root mean square deviation | |
| Bond lengths (Å) | 0.005 |
| Bond angles (°) | 0.832 |
| MolProbity score | 1.67, 82nd percentile |
| % Favored regions and outliers in Ramachandran plot | 100.0, 0.0 |
a Rsym = ΣhklΣi|Ihkl,j − Ihkl|/ΣhklΣjIhkl,j, where Ihkl is the average of symmetry-related observations of a unique reflection.
b Rwork = Σhkl‖Fobs(hkl)| − |Fcalc(hkl)‖/Σhkl|Fobs(hkl)|.
c Rfree = the cross-validation R factor for 5% of reflections against which the model was not refined.