Table 2. Crystallilzation conditions, data collection and refinement statistics.
| Apo | 21c complex | PF-6683324 complex | |
|---|---|---|---|
| Crystallization conditions | 3.3 M Potassium acetate, 0.1 M bicine, pH 8, 13°C | 3.4 M Potassium acetate, 0.1 M bicine, pH 7.5, 13°C | 1.25 M Sodium dihydrogen phosphate, 0.89 M di-Potassium hydrogen phosphate, 0.2 M Lithium sulfate, 0.1 M CHES, pH 9.8, 13o C |
| Data collection | |||
| Beamline | APS 17ID | APS 17ID | APS 17ID |
| Resolution | 2.5 | 1.8 | 1.5 |
| Space group | R3 | R3 | P212121 |
| Unit cell parameters (Å) | 108.6, 108.6, 84 | 107.9, 107.9, 84.8 | 37.9, 54.9, 134.6 |
| Measured reflections | 66,464 | 197,238 | 275,953 |
| Unique reflections | 13,913 | 34,192 | 46,820 |
| Data redundancy | 4.8 | 5.8 | 5.9 |
| Data completeness (%) | 98.7 (100) | 99.9 (100) | 97.9 (86.8) |
| Rmerge | 0.103 (1.026) | 0.039 (0.468) | 0.037 (0.418) |
| Rpim | 0.053 (0.521) | 0.018 (0.215) | 0.016 (0.239) |
| CC1/2 | 0.997 (0.763) | 1.0 (0.924) | 0.999 (0.903) |
| I/σ | 11.3 (2.5) | 24.3 (3.7) | 22.9 (2.6) |
| Refinement | |||
| Rwork/Rfree (%) | 20.43/24.7 | 19.77/21.6 | 20.3/20.95 |
| Number of protein atoms | 2,127 | 2,188 | 2,109 |
| Number of non-protein molecules |
24 water | 112 water 1 ligand |
180 water 1 ligand |
| RMSD, bond lengths (Å) | 0.007 | 0.005 | 0.004 |
| RMSD, bond angles (o) | 1.1 | 0.9 | 0.8 |
| Ramachandran plot (favored/allowed) (%) |
90.1/9.9 | 92.2/7.8 | 92.5/7.5 |
| PDBID | 6CZ2 | 6CZ3 | 6CZ4 |