3O57
Catalytic domain of human phosphodiesterase 4b2b in complex with a 5-heterocycle pyrazolopyridine inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 17-ID |
| Synchrotron site | APS |
| Beamline | 17-ID |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2004-11-20 |
| Detector | ADSC QUANTUM 210 |
| Wavelength(s) | 1.0 |
| Spacegroup name | I 21 21 21 |
| Unit cell lengths | 88.622, 94.907, 105.853 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 20.000 - 2.000 |
| R-factor | 0.1901 |
| Rwork | 0.187 |
| R-free | 0.23990 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 3d3p |
| RMSD bond length | 0.017 |
| RMSD bond angle | 1.406 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA (3.2.5) |
| Phasing software | REFMAC |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 29.794 | 52.926 | 2.110 |
| High resolution limit [Å] | 2.000 | 6.320 | 2.000 |
| Rmerge | 0.088 | 0.073 | 0.519 |
| Total number of observations | 4782 | 23834 | |
| Number of reflections | 30473 | ||
| <I/σ(I)> | 15 | 7.3 | 1.1 |
| Completeness [%] | 99.9 | 98.2 | 99.9 |
| Redundancy | 5.4 | 4.7 | 5.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 277 | 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 277K |
