3TGE
A novel series of potent and selective PDE5 inhibitor1
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 | 2005-11-20 |
| Detector | ADSC QUANTUM 4 |
| Wavelength(s) | 1.0 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 54.630, 77.311, 78.265 |
| Unit cell angles | 90.00, 101.19, 90.00 |
Refinement procedure
| Resolution | 19.330 - 1.960 |
| R-factor | 0.1796 |
| Rwork | 0.179 |
| R-free | 0.19410 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.010 |
| RMSD bond angle | 0.970 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.11.1) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 20.000 | 2.030 |
| High resolution limit [Å] | 1.960 | 1.960 |
| Rmerge | 0.185 | |
| Number of reflections | 21675 | |
| <I/σ(I)> | 5.4 | |
| Completeness [%] | 94.7 | 99.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | EVAPORATION | 8.5 | 298 | 0.2M MgSO4, 0.1M Tris, 10-15% PEG3350, pH 8.5, EVAPORATION, temperature 298K |
