Table 1. X-ray data collection and refinement statistics.
Parentheses indicate highest shell.
| Data Collection | Phasing data set | Refinement data set |
|---|---|---|
| Wavelength (Å) | 1.55 | 1.55 |
| Space group | P43212 | P43212 |
| a, b, c (Å) | 205.13, 205.13, 68.27 | 205.34, 205.34, 68.31 |
| α, β, γ (°) | 90, 90, 90 | 90, 90, 90 |
| Resolution (Å) | 41–2.7 (2.8–2.7) | 29.3–2.9 (3.06–2.9) |
| Rmerge | 0.291 (1.736) | 0.157 (2.22) |
| Rpim | 0.049 (0.545) | 0.064 (0.881) |
| I/σI | 13.5 (0.8) | 10.2 (1.2) |
| Completeness (%) | 98.5 (85.3) | 99.6 (100) |
| Redundancy | 32.2 (9.1) | 6.9 (7.0) |
| CC1/2% | 0.996 (0.303) | 0.996 (0.505) |
| Refinement | ||
| Resolution (Å) | 29.3–2.9 | |
| No. of Reflections: | 61477 | |
| Rwork | 0.23 | |
| Rfree | 0.30 | |
| No. of atoms | 7169 | |
| Protein | 7040 | |
| Ligand | 129 | |
| B-factors (Å2) | ||
| Protein | 79.3 | |
| Ligands | ||
| R.M.S. deviations: | 57 | |
| Bond lengths, rmsd (Å) | 0.01 | |
| Bond angles, rmsd (°) | 1.41 | |
| Ramachandran plot | ||
| Ramachandran favored (%) | 86 | |
| Ramachandran allowed (%) | 13 | |
| Ramachandran outliers (%) | 0.5 |