3I8V
Crystal structure of human PDE4a with 4-(3-butoxy-4-methoxyphenyl)methyl-2-imidazolidone
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I03 |
| Synchrotron site | Diamond |
| Beamline | I03 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2009-07-03 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 0.9763 |
| Spacegroup name | P 41 21 2 |
| Unit cell lengths | 105.406, 105.406, 165.252 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 45.330 - 2.250 |
| R-factor | 0.18908 |
| Rwork | 0.187 |
| R-free | 0.22171 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2qyk |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.297 |
| Data reduction software | CrystalClear |
| Data scaling software | CrystalClear |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.5.0088) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 45.330 | 2.330 |
| High resolution limit [Å] | 2.250 | 2.250 |
| Rmerge | 0.068 | 0.326 |
| Number of reflections | 44862 | |
| <I/σ(I)> | 12.8 | 4.3 |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 7.03 | 7.11 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8 | 277 | 14-20%(w/v) PEG3350, 5-10%(v/v) glycerol, 100mM Tris-HCl, 200mM Magnesium acetate, pH 8.0, VAPOR DIFFUSION, SITTING DROP, temperature 277K |
