3WYL
Crystal structure of the catalytic domain of PDE10A complexed with 5-methoxy-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 | SPRING-8 BEAMLINE BL41XU |
| Synchrotron site | SPring-8 |
| Beamline | BL41XU |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2009-06-04 |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 49.881, 81.833, 162.156 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 37.710 - 2.680 |
| R-factor | 0.2026 |
| Rwork | 0.200 |
| R-free | 0.26080 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.146 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | MOLREP |
| Refinement software | REFMAC (refmac_5.8.0049) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 2.750 |
| High resolution limit [Å] | 2.680 | 7.320 | 2.700 |
| Rmerge | 0.118 | 0.059 | |
| Rmeas | 0.066 | ||
| Rpim | 0.029 | 0.525 | |
| Number of reflections | 18737 | ||
| <I/σ(I)> | 9.7 | ||
| Completeness [%] | 97.7 | 94.8 | 99.3 |
| Redundancy | 5 | 4.4 | 5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.52 | 277 | 200 mM magnesium chloride hexahydrate, 27.4% PEG3350, pH 7.52, vapor diffusion, hanging drop, temperature 277K |
