3UUO
The discovery of potent, selectivity, and orally bioavailable pyrozoloquinolines as PDE10 inhibitors for the treatment of Schizophrenia
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 17-ID |
| Synchrotron site | APS |
| Beamline | 17-ID |
| Temperature [K] | 95 |
| Detector technology | CCD |
| Collection date | 2007-07-02 |
| Detector | ADSC QUANTUM 210 |
| Wavelength(s) | 0.97770 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 50.566, 82.231, 161.340 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 29.790 - 2.110 |
| R-factor | 0.1965 |
| Rwork | 0.195 |
| R-free | 0.22670 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.009 |
| RMSD bond angle | 0.940 |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALEPACK |
| Refinement software | BUSTER (2.11.2) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 30.000 | 2.180 |
| High resolution limit [Å] | 2.100 | 2.100 |
| Rmerge | 0.077 | |
| Number of reflections | 37616 | |
| Completeness [%] | 94.4 | 73.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.4 | 291 | 100MM HEPES, 16% PEG 3350, 25 MM MGCL2, pH 7.4, VAPOR DIFFUSION, HANGING DROP, temperature 291K |
