5B4K
Crystal structure of the catalytic domain of human PDE10A complexed with N-(4-((5-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy)phenyl)-1H-benzimidazol-2-amine
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALS BEAMLINE 5.0.2 |
| Synchrotron site | ALS |
| Beamline | 5.0.2 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2008-07-09 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 1.0000 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 49.734, 81.683, 161.654 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 80.830 - 2.900 |
| R-factor | 0.1808 |
| Rwork | 0.177 |
| R-free | 0.26051 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3wym |
| RMSD bond length | 0.004 |
| RMSD bond angle | 0.914 |
| Data reduction software | HKL-2000 |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0049) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 80.830 | 2.970 |
| High resolution limit [Å] | 2.900 | 2.900 |
| Number of reflections | 13970 | |
| <I/σ(I)> | 18.3 | |
| Completeness [%] | 90.9 | |
| Redundancy | 6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 277 | 100 mM HEPES pH 7.6, 100 mM magnesium chloride hexahydrate, 24.182% PEG 3350 |
