1Q9M
Three dimensional structures of PDE4D in complex with roliprams and implication on inhibitor selectivity
Replaces: 1OYMExperimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | NSLS BEAMLINE X25 |
| Synchrotron site | NSLS |
| Beamline | X25 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2002-03-31 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 1 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 99.272, 112.493, 160.908 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 99.000 - 2.300 |
| Rwork | 0.224 |
| R-free | 0.25900 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | catalytic domain of PDE4B |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.190 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | AMoRE |
| Refinement software | CNS (1.0) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 99.000 | 2.380 |
| High resolution limit [Å] | 2.300 | 2.300 |
| Rmerge | 0.053 | 0.246 |
| Number of reflections | 77976 | |
| <I/σ(I)> | 14 | 2.8 |
| Completeness [%] | 97.0 | 75.6 |
| Redundancy | 6.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 277 | 0.1 M HEPES, 20% PEG3350, 30% ethylene glycol, 10% isopropanol, and 5% glycerol , pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K |
