8WKF
Rational Design of Highly Selective PDE5 inhibitors for the Treatment of Idiopathic Pulmonary Fibrosis
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2022-10-31 |
| Detector | RIGAKU HyPix-3000 |
| Wavelength(s) | 1.54056 |
| Spacegroup name | P 31 2 1 |
| Unit cell lengths | 74.428, 74.428, 131.478 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 23.010 - 2.400 |
| Rwork | 0.196 |
| R-free | 0.24790 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Data reduction software | CrysalisPro |
| Data scaling software | CrysalisPro |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.11) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 23.010 | 2.490 |
| High resolution limit [Å] | 2.400 | 2.400 |
| Rmerge | 0.085 | 0.705 |
| Number of reflections | 17052 | 1757 |
| <I/σ(I)> | 17.1 | |
| Completeness [%] | 99.9 | 100 |
| Redundancy | 8.9 | |
| CC(1/2) | 0.999 | 0.792 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 298 | 0.2 M magnesium sulfate, 0.1 M sodium cacodylate, pH 6.5, 18% PEG3350 |
