6MSA
Novel, potent, selective and brain penetrant phosphodiesterase 10A inhibitors
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 17-ID |
| Synchrotron site | APS |
| Beamline | 17-ID |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2018-06-06 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 49.540, 82.200, 158.400 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 29.560 - 2.060 |
| R-factor | 0.2 |
| Rwork | 0.198 |
| R-free | 0.24100 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.020 |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.11.7) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 79.200 | 2.092 |
| High resolution limit [Å] | 2.056 | 2.056 |
| Rmerge | 0.096 | 0.962 |
| Number of reflections | 40988 | 2003 |
| <I/σ(I)> | 10.6 | 2.1 |
| Completeness [%] | 99.7 | 100 |
| Redundancy | 6.3 | 6.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 277 | 5% Tascimate pH7.0, 100mM HEPES pH7, 10% PMME5000 |
