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 |