5XUJ
Crystal structure of PDE10A in complex with 7-(4-chlorophenyl)-2-methylpyrazolo[1,5-a]pyrimidine
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | PHOTON FACTORY BEAMLINE AR-NE3A |
Synchrotron site | Photon Factory |
Beamline | AR-NE3A |
Temperature [K] | 90 |
Detector technology | CCD |
Collection date | 2010-06-28 |
Detector | ADSC QUANTUM 270 |
Wavelength(s) | 1 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 50.339, 81.299, 157.597 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 78.800 - 2.440 |
R-factor | 0.20221 |
Rwork | 0.198 |
R-free | 0.27954 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.011 |
RMSD bond angle | 1.569 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | AMoRE |
Refinement software | REFMAC (5.8.0049) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 78.800 | 2.480 |
High resolution limit [Å] | 2.440 | 2.440 |
Rmerge | 0.073 | 0.356 |
Number of reflections | 23115 | |
<I/σ(I)> | 31.7 | 5.8 |
Completeness [%] | 92.0 | 91.7 |
Redundancy | 4.8 | 5 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 296 | 50mM Bis-tris propane pH6.0, 50mM Magnesium sulfate, 15% PEG 3350, VAPOR DIFFUSION, VAPOR DIFFUSION, SITTING DROP, temperature 296K |