4BBX
Discovery of a potent, selective and orally active PDE10A inhibitor for the treatment of schizophrenia
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU MICROMAX-007 |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Collection date | 2008-04-21 |
| Detector | RIGAKU IMAGE PLATE |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 49.288, 81.283, 158.622 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 79.310 - 2.500 |
| R-factor | 0.23704 |
| Rwork | 0.234 |
| R-free | 0.29344 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.138 |
| Data reduction software | CrystalClear |
| Data scaling software | CrystalClear |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 47.070 | 2.590 |
| High resolution limit [Å] | 2.500 | 2.500 |
| Rmerge | 0.080 | 0.420 |
| Number of reflections | 22069 | |
| <I/σ(I)> | 7.2 | 2.3 |
| Completeness [%] | 96.5 | 94.5 |
| Redundancy | 2.9 | 2.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 8.9 | 18% W/V PEG3350, 0.1 M TRIS-HCL PH 8.9, 5 MM CALCIUM CHLORIDE |
