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 |