8DI4
Discovery of MK-8189, a highly potent and selective PDE10A inhibitor 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] | 100 |
Detector technology | CCD |
Collection date | 2011-08-24 |
Detector | ADSC QUANTUM 315 |
Wavelength(s) | 1.000 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 49.730, 81.360, 157.749 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 78.870 - 2.016 |
R-factor | 0.2521 |
Rwork | 0.250 |
R-free | 0.29460 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5c2h |
RMSD bond length | 0.008 |
RMSD bond angle | 0.890 |
Data reduction software | autoPROC (1.1.7) |
Data scaling software | autoPROC (1.1.7) |
Phasing software | autoBUSTER (1.1.7) |
Refinement software | BUSTER (2.11.8 (16-JUL-2021)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 78.875 | 2.051 |
High resolution limit [Å] | 2.016 | 2.016 |
Rmerge | 0.046 | 0.811 |
Rmeas | 0.051 | 0.880 |
Number of reflections | 41974 | 14248 |
<I/σ(I)> | 19.6 | 2.2 |
Completeness [%] | 97.3 | |
Redundancy | 6.4 | |
CC(1/2) | 1.000 | 0.894 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 293 | 18% PEG3350, 0.2M MgCl2, 10mM 2-Mercaptoethanol, 0.1M HEPES, pH7.0 |