3WYK
Crystal structure of the catalytic domain of PDE10A complexed with 3-(1-phenyl-1H-pyrazol-5-yl)-1-(3-(trifluoromethyl)phenyl)pyridazin-4(1H)-one
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALS BEAMLINE 5.0.3 |
Synchrotron site | ALS |
Beamline | 5.0.3 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2014-08-24 |
Wavelength(s) | 0.97645 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 49.696, 81.696, 161.192 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 47.490 - 2.500 |
R-factor | 0.1988 |
Rwork | 0.196 |
R-free | 0.24980 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.006 |
RMSD bond angle | 1.096 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Refinement software | REFMAC (refmac_5.8.0049) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 2.490 |
High resolution limit [Å] | 2.450 | 6.650 | 2.450 |
Rmerge | 0.146 | 0.041 | |
Rmeas | 0.045 | ||
Rpim | 0.018 | 0.568 | |
Number of reflections | 24958 | ||
<I/σ(I)> | 6 | ||
Completeness [%] | 99.5 | 99.1 | 96.3 |
Redundancy | 5.8 | 5.9 | 4.9 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.52 | 277 | 200mM magnesium chloride hexahydrate, 25.7% PEG3350, pH 7.52, vapor diffusion, hanging drop, temperature 277K |