3UI7
Discovery of orally active pyrazoloquinoline as a potent PDE10 inhibitor for the management of schizophrenia
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 17-BM |
| Synchrotron site | APS |
| Beamline | 17-BM |
| Temperature [K] | 95 |
| Detector technology | CCD |
| Collection date | 2007-11-07 |
| Detector | MAR CCD 165 mm |
| Wavelength(s) | 1.0000 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 49.539, 81.611, 158.577 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 79.290 - 2.280 |
| R-factor | 0.1971 |
| Rwork | 0.195 |
| R-free | 0.24010 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.040 |
| Data reduction software | XDS ((VERSION December 6) |
| Data scaling software | autoPROC |
| Refinement software | BUSTER (2.11.2) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 79.290 | 2.283 |
| High resolution limit [Å] | 2.275 | 2.275 |
| Rmerge | 0.065 | 0.556 |
| Number of reflections | 30044 | |
| <I/σ(I)> | 14 | 2.5 |
| Completeness [%] | 99.0 | 95.7 |
| Redundancy | 4.8 | 3.8 |
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 |
