2FM5
Crystal structure of PDE4D2 in complex with inhibitor L-869299
Experimental 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 | 2004-04-21 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 1 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 99.357, 112.812, 161.079 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 30.000 - 2.030 |
| R-factor | 0.231 |
| Rwork | 0.231 |
| R-free | 0.26000 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | unliganded PDE4D2 |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.200 |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALEPACK |
| Phasing software | AMoRE |
| Refinement software | CNS (1.1) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 30.000 | 2.100 |
| High resolution limit [Å] | 2.030 | 2.030 |
| Rmerge | 0.092 | 0.440 |
| Number of reflections | 112573 | |
| <I/σ(I)> | 11.1 | 3 |
| Completeness [%] | 1.0 | 0.849 |
| Redundancy | 4.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 277 | 0.05 M HEPES (pH 7.5), 15% PEG3350, 25 % ethylene glycol, and 5% methanol at 4oC, VAPOR DIFFUSION, HANGING DROP, temperature 277K |
