3D3P
Crystal structure of PDE4B catalytic domain in complex with a pyrazolopyridine inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID14-4 |
| Synchrotron site | ESRF |
| Beamline | ID14-4 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2002-10-08 |
| Detector | ADSC QUANTUM 4 |
| Wavelength(s) | 0.9326 |
| Spacegroup name | I 21 21 21 |
| Unit cell lengths | 88.448, 94.725, 105.671 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 20.000 - 1.750 |
| R-factor | 0.201 |
| Rwork | 0.199 |
| R-free | 0.24100 |
| Starting model (for MR) | 1F0J (Molecule A) |
| RMSD bond length | 0.015 |
| RMSD bond angle | 1.363 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | AMoRE |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 25.000 | 1.810 |
| High resolution limit [Å] | 1.750 | 1.750 |
| Rmerge | 0.062 | 0.451 |
| Number of reflections | 44609 | |
| <I/σ(I)> | 10.9 | 2.5 |
| Completeness [%] | 98.4 | 97.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 298 | 14-18% PEG 3000, 10% Glycerol, 50mM Sodium Cacodylate pH 6.5, 100mM Sodium Acetate, 1M Sodium Chloride, 1% DMF, 5mM DTT, VAPOR DIFFUSION, SITTING DROP, temperature 298K |
