3WYM
Crystal structure of the catalytic domain of PDE10A complexed with 1-(2-fluoro-4-(1H-pyrazol-1-yl)phenyl)-5-methoxy-3-(1-phenyl-1H-pyrazol-5-yl)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 | 2014-07-18 |
Wavelength(s) | 0.9700 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 49.701, 81.707, 161.533 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 44.960 - 2.000 |
R-factor | 0.1805 |
Rwork | 0.179 |
R-free | 0.21470 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.007 |
RMSD bond angle | 1.172 |
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 | 2.030 |
High resolution limit [Å] | 2.000 | 5.430 | 2.000 |
Rmerge | 0.111 | 0.032 | 0.917 |
Rmeas | 0.035 | ||
Rpim | 0.015 | 0.422 | |
Number of reflections | 45004 | ||
<I/σ(I)> | 8 | ||
Completeness [%] | 99.3 | 96.7 | 100 |
Redundancy | 5.6 | 5.4 | 5.5 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 277 | 200mM magnesium chloride hexahydrate, 25.7% PEG3350, vapor diffusion, hanging drop, temperature 277K |