Table 4.
Diffraction Data Collection and Structure Refinement Statistics
| data collection | |
| space group | P21 |
| cell parameters | |
| a = 47.34 Å, b = 99.3 Å, c = 57.85 Å | |
| α = 90°, β = 99.2°, γ = 90° | |
| resolution (Å) | 39−1.7 (1.73−1.7)a |
| no. observed reflections | 171203 |
| no. unique reflections | 54299 |
| redundancy | 2.9 (2.9) |
| completeness (%) | 99.9 (100) |
| average I/σ(I) | 16.9 (1.4) |
| Rsym (%) | 6.5 (82.2) |
| refinement | |
| resolution limits (Å) | 39−1.7 |
| no. of reflections (total) | 54299 |
| no. of reflections (Rfree) | 2003 |
| Rwork (%) | 18.8 |
| Rfree (%) | 22.6 |
| non-H atoms | |
| protein | 4094 |
| ligand | 56 |
| water | 508 |
| average B (Å2) | 18.8 |
| protein | 17 |
| ligand | 56 |
| water | 28.8 |
| geometry | |
| rmsd bond length (Å) | 0.005 |
| rmsd bond angle (deg) | 1.76 |
| Ramachandran plot | |
| favored | 98 |
| allowed | 2 |
| outliers | 0 |
a
Values in parentheses are those for the highest resolution shell.