Table 1.
X-ray data statistics and model refinement parameters
| Parameters | Values |
| Diffraction data | |
| Space group | P212121 |
| Unit cell: a, b, c (Å) | 79.9, 80.1, 142.2 |
| Molecules (a.u.)/solvent content | 4/61% |
| Resolution (Å) | 44.28–2.2 (2.32–2.20) |
| Completeness (%) | 98.8 (92.7) |
| Unique reflections | 46,558 (6,239) |
| Rmerge | 0.07 (0.45) |
| <(I)/σ(I)> | 14.1 (2.8) |
| Multiplicity | 5.8 (3.7) |
| Wilson B factor (Å2) | 41.5 |
| Model statistics | |
| R-factor (%) | 17.0 |
| Rfree (%) | 18.6 |
| Ramachandran plot favored (%) | 99.1 |
| Ramachandran plot outliers (%) | 0.0 |
| Protein atoms number | 4,475 |
| Ligand atom number | 365 |
| Water atom number | 232 |
| Protein B factor | 50 |
| Ligand B factor | 68 |
| Water B factor | 46 |
| RMSD bond lengths (Å) | 0.01 |
| RMSD bond angles (°) | 0.97 |
The Rfree set comprised 2,362 reflections corresponding to 5% of the total data. Numbers in parentheses denote high resolution statistics. a.u., asymmetric unit; RMSD, root-mean-square deviation.