4YS7
Co-crystal structure of 2-[2-(5,8-dimethyl[1,2,4]triazolo[1,5-a]pyrazin-2-yl)ethyl]-3-methyl-3H-imidazo[4,5-f]quinoline (compound 39) with PDE10A
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 24-ID-C |
Synchrotron site | APS |
Beamline | 24-ID-C |
Temperature [K] | 77 |
Detector technology | PIXEL |
Collection date | 2011-01-25 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.97900 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 49.975, 81.630, 160.631 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 50.000 - 2.502 |
R-factor | 0.2381 |
Rwork | 0.234 |
R-free | 0.32050 |
RMSD bond length | 0.014 |
RMSD bond angle | 1.552 |
Phasing software | CNS |
Refinement software | REFMAC (5.5.0110) |
Data quality characteristics
Overall | |
Low resolution limit [Å] | 50.000 |
High resolution limit [Å] | 2.502 |
Number of reflections | 21289 |
<I/σ(I)> | 15.6 |
Completeness [%] | 94.9 |
Redundancy | 5.7 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | BATCH MODE | 291 | PEG3350, magnesium chloride |