TABLE 1.
Crystallographic parameters for the AcAChBP co-crystal structures with cytisine and varenicline
| AcAChBP-Cytisine | AcAChBP-Varenicline | |
|---|---|---|
| Data collection | ESRF ID14-4 | SLS PX1 |
| Space group | I23 | I23 |
| Cell dimensions | ||
| a, b, c (Å) | 206.69 | 207.3 |
| α, β, γ (°) | 90, 90, 90 | 90, 90, 90 |
| Resolution (Å) | 48.72-2.88 (3.04-2.88) | 48.86-3.20 (3.37-3.20) |
| Rmerge (%) | 14.3 (85.9) | 9.7 (90.5) |
| Rpim (%) | 7.0 (42.6) | 7.1 (68.3) |
| I/σI | 10.0 (1.7) | 7.8 (1.1) |
| Completeness (%) | 95.7 (88.7) | 94.3 (97.3) |
| Redundancy | 5.0 (4.9) | 2.4 (2.4) |
| Refinement | ||
| Resolution (Å) | 48.72-2.88 | 73.4-3.2 |
| No. reflections | 31,313 | 21,800 |
| Rwork/Rfree | 18.5/22.4 | 18.8/20.8 |
| No. atoms | ||
| Protein | 8,213 | 8,213 |
| Ligand/ion | 82 | 80 |
| Water | 24 | 0 |
| B-factors (Å2) | ||
| Protein | 50.4 | 101.2 |
| Ligand/ion | 45.7 | 92.0 |
| Water | 29.3 | − |
| Root mean square deviations | ||
| Bond lengths (Å) | 0.011 | 0.005 |
| Bond angles (°) | 1.51 | 1.06 |
| Poor rotamers (%) | 2.23 | 0.85 |
| Ramachandran outliers (%) | 0 | 0 |
| Ramachandran favored (%) | 99.21 | 98.33 |
| Clash score (percentile) | 98th | 95th |
| Overall score (percentile) | 100th | 100th |