Table 1. Data Collection and Refinement Statistics.
| Data Collection | |
|---|---|
| space group | P212121 |
| cell dimensions | |
| a, b, c (Å) | 36.93, 57.71, 72.53 |
| α, β, γ, (deg) | 90, 90, 90 |
| wavelength (Å) | 1.5418 |
| resolution range (Å) | 20.00–1.90 |
| I/σI | 21.77(3.25)a |
| completeness | 99.8% |
| Rmerge | 0.061 (0.626)a |
| redundancy | 6.89 (6.85)a |
| Refinement | |
| no. of reflections used | 12099 |
| Rfactor | 0.1863 |
| Rfree | 0.2347 |
| no. of atoms | 1178 |
| protein | 1107 |
| ligand | 21 |
| water | 40 |
| B-factors (Å2) | |
| protein | 59.3 |
| ligand | 78.9 |
| water | 55.0 |
| root-mean-square deviations | |
| bond lengths (Å) | 0.015 |
| bond angles (deg) | 1.802 |
a
Numbers in parentheses are for the highest resolution shell.