Table 1.
Crystallographic data and refinement statistics
| Data collection | |
| Wavelength (Å) | 1.0000 |
| Resolution range (Å) | 40.23–2.02 (2.092–2.02) |
| Space group | C 1 2 1 |
| Unit cell (a, b, c,α, β, g) | 155.1, 64.5, 138.0, 90.0, 117.3, 90.0 |
| Total reflections | 262,622 |
| Unique reflectionsa | 75,855 (6,642) |
| Multiplicity | 3.5 (2.9) |
| Completeness (%) | 94.81 (81.69) |
| I/σI | 10.5 (1.1) |
| R-merge | 0.101 (0.943) |
| R-pim | 0.083 (0.513) |
| CC1/2 | 0.995 (0.765) |
| Refinement | |
| Reflections used in refinement | 75,540 (6,475) |
| Reflections used for R-free | 1,989 (170) |
| R-work | 0.1718 (0.2427) |
| R-free | 0.2133 (0.2848) |
| Number of non-hydrogen atoms | 7,587 |
| Macromolecules | 6,696 |
| Ligands | 176 |
| Solvent | 735 |
| Protein residues | 871 |
| RMS (bonds, Å) | 0.008 |
| RMS (angles, o) | 0.91 |
| Ramachandran favored (%) | 97.78 |
| Ramachandran allowed (%) | 2.22 |
| Ramachandran outliers (%) | 0.00 |
| Rotamer outliers (%) | 0.92 |
| Clashscore | 4.58 |
| Average B factor (Å2) | 32.90 |
| Macromolecules | 31.84 |
| Ligands | 49.90 |
| Solvent | 38.92 |
a
Statistics for the highest-resolution shell are shown in parentheses.