2QYN
Crystal structure of PDE4D2 in complex with inhibitor NPV
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | NSLS BEAMLINE X29A |
| Synchrotron site | NSLS |
| Beamline | X29A |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2006-02-27 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 1.1 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 58.100, 80.626, 163.315 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 30.000 - 1.570 |
| Rwork | 0.225 |
| R-free | 0.24800 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | unliganded PDE4D |
| RMSD bond length | 0.005 |
| RMSD bond angle | 1.040 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | AMoRE |
| Refinement software | CNS (1.2) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 30.000 | 1.630 |
| High resolution limit [Å] | 1.570 | 1.570 |
| Rmerge | 0.054 | 0.380 |
| Number of reflections | 103916 | |
| <I/σ(I)> | 16.1 | 2.4 |
| Completeness [%] | 96.4 | 72 |
| Redundancy | 7.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 277 | 18% PEG3350, 0.1 HEPES pH 7.5, 30% ethylene glycol, 10% isopropanol, 200 mM MgCl2, VAPOR DIFFUSION, HANGING DROP, temperature 277K |
