TABLE 3.
Data collection and refinement statistics
| SFT/N36 | |
|---|---|
| Data collection | |
| Space group | C2 |
| Cell dimensions | |
| a, b, and c | a = 88.79 Å |
| b = 49.18 Å | |
| c = 55.82 Å | |
| α, β, and γ | 90.00, 90.65, 90.00° |
| X-ray source | PXIII, SLS |
| Wavelength | 1.000 Å |
| Data range | 44.390 to 1.701 Å |
| Reflections unique | 24,817 |
| Rmergea (last shell, 1.80 to 1.70 Å) | 0.034 (0.25) |
| I/σI (last shell, 1.80 to 1.70 Å) | 18.53 (2.51) |
| Completeness (%) (last shell, 1.80 to 1.70 Å) | 93.1 (63.3) |
| Redundancy (last shell, 1.80 to 1.70 Å) | 3.18 (1.24) |
| Refinement | |
| Resolution range | 34.936 to 1.800 Å |
| Completeness (%) (last shell, 1.88 to 1.80 Å) | 98.81 (92.00) |
| Reflections F >0.81 (cross-validation) | 22,201 (1109) |
| Rworkb/Rfreec (last shell, 1.88 to 1.80 Å) | 0.1818/0.2187 (0.2010/0.2576) |
| Non-hydrogen protein atoms | 2243 |
| Protein | 2126 |
| Water | 93 |
| N-Acetyl group | 24 |
| Wilson B factor | 23.53 |
| B-Factor averages | 31.53 |
| Protein | 31.33 |
| N-Acetyl group | 39.33 |
| Water | 41.08 |
| Root mean square deviation | |
| Bond lengths | 0.018 Å |
| Bond angles | 1.490° |
| MolProbity score | 1.89, 72nd percentile |
| % Favored regions and Outliers in Ramachandran plot | 99.52, 0.48 |
a Rmerge = ΣhklΣj|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.