5XUI
Crystal structure of PDE10A in complex with 2-methyl-5-[2-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)et hyl]pyrazolo[1,5-a]pyrimidin-7-ol
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 | 2010-11-24 |
Detector | ADSC QUANTUM 270 |
Wavelength(s) | 1 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 49.345, 81.443, 158.745 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 72.460 - 2.770 |
R-factor | 0.18985 |
Rwork | 0.185 |
R-free | 0.27195 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.010 |
RMSD bond angle | 1.461 |
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] | 72.460 | 2.820 |
High resolution limit [Å] | 2.770 | 2.770 |
Rmerge | 0.087 | 0.419 |
Number of reflections | 16350 | |
<I/σ(I)> | 25.2 | 4.1 |
Completeness [%] | 96.6 | 98.2 |
Redundancy | 5.5 | 5.1 |
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 |