Statistics on the diffraction data and structure refinement
| PDE9-C33 | PDE9-(S)-C33 | PDE9-(R)-C33 | |
|---|---|---|---|
| Data collection | |||
| Space group | P41212 | P41212 | P41212 |
| Unit cell (a, c, Å) | 103.6, 268.7 | 104.7, 270.3 | 105.4, 270.1 |
| Resolution (Å) | 2.0 | 2.7 | 3.1 |
| Total measurements | 1,215,951 | 688,294 | 161,116 |
| Unique reflections | 96,827 | 42,348 | 24,552 |
| Completeness (%) | 97.2 (91.9)a | 100.0 (100.0) | 84.9 (85.4) |
| Average I/σ | 20.8 (3.5)a | 7.2 (5.1) | 7.6 (2.0) |
| Rmerge | 0.074 (0.274)a | 0.125 (0.668) | 0.156 (0.717) |
| Structure refinement | |||
| R-work | 0.224 (0.457)a | 0.205(0.291) | 0.215 (0.301) |
| R-free | 0.247 (0.470)a | 0.231 (0.326) | 0.244 (0.364) |
| Resolution (Å) | 30.0-2.0 | 50.0-2.7 | 50.0-3.1 |
| Reflections | 94,640 (5%)b | 40,241 (5%) | 23,302 (5%) |
| RMSD for bond length (Å) | 0.007 | 0.008 | 0.007 |
| RMSD for bond angle (o) | 1.1 | 1.1 | 1.1 |
| Average B-factor (Å2) | |||
| Protein | 40.4 (5357)c | 41.6 (5337) | 62.1 (5357) |
| Inhibitor | 37.9 (50) | 37.8 (50) | 61.3 (50) |
| Zn2+ | 48.1 (2) | 51.7 (2) | 71.8 (2) |
| Mg2+ | 31.8 (2) | 32.5(2) | 50.6 (2) |
| Water | 39.0 (255) | 29.1 (12) | 42.6 (12) |
| Ramachandran plot (%) | |||
| Favored | 93.8 | 93.0 | 91.5 |
| Allowed | 5.9 | 6.3 | 8.3 |
| Generally allowed | 0.3 | 0.7 | 0.2 |
| Disallowed | 0.0 | 0.0 | 0.0 |
↵a The numbers in parentheses are for the highest resolution shells of 2.0–2.05, 2.7–2.77, and 3.1–3.17 Å, respectively, for the PDE9 structures in the complex with racemic C33, (S)-C33, and (R)-C33.
↵b The percentage of reflections omitted for calculation of R-free.
↵c The number of atoms in the structure refinement.