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 |
