TABLE 1.
Statistics of data collection and structural refinement
| Data collection | |
| Wavelength (Å) | 0.9794 |
| Resolution range (Å) | 132.1-3.2 (3.314-3.2) |
| Space group | P 21 21 21 |
| Unit cell | 39.5, 73.6, 132.1 |
| Total reflections | 95,776 (9,665) |
| Unique reflections | 6,800 (664) |
| Multiplicity | 14.1 (14.6) |
| Completeness (%) | 99.9 (100.0) |
| Mean I/σ(I) | 27.8 (4.5) |
| Wilson B-factor | 89.1 |
| R-merge | 0.102 (0.778) |
| R-measured | 0.109 |
| Structural refinement | |
| R-work | 0.267 (0.344) |
| R-free | 0.305 (0.376) |
| Number of non-hydrogen atoms | 2,149 |
| Macromolecules | 2,104 |
| Ligands | 43 |
| Water | 2 |
| Root mean square (bonds) | 0.008 |
| Root mean square (angles) | 1.28 |
| Ramachandran favored (%) | 93 |
| Ramachandran allowed (%) | 7 |
| Average B-factor | 94 |
| Macromolecules | 94 |
| Ligands | 95.5 |
| Solvent | 52.2 |