Table 1.
Data collection and refinement statistics
| Wavelength, Å | 1.116 |
| Resolution range, Å | 37–3.31 (3.42–3.31) |
| Space group | C 2 2 21 |
| Unit cell | 103.2 122.0 266.1 |
| Total reflections | 114045 (10755) |
| Unique reflections | 25009 (2429) |
| Multiplicity | 4.6 (4.4) |
| Completeness, % | 97.6 (97.2) |
| Mean I/σ(I) | 7.8 (0.4) |
| Wilson B-factor | 126 |
| R-merge | 0.16 (4.06) |
| R-measured | 0.18 |
| CC1/2 | 0.998 (0.082) |
| CC* | 0.999 (0.390) |
| R-work | 0.25 (0.40) |
| R-free | 0.28 (0.41) |
| Nonhydrogen atoms | 6157 |
| Ligand atoms | 84 |
| No. waters | 0 |
| Protein residues | 772 |
| rms (bonds), Å | ±0.004 |
| rms (angles), ° | ±0.85 |
| Ramachandran favored, % | 95 |
| Ramachandran outliers, % | 0.39 |
| Clash score | 14.20 |
| Average B-factor | 142 |
| Macromolecules | 142 |
| Ligands | 141 |