3HDZ
Identification, Synthesis, and SAR of Amino Substituted Pyrido[3,2b]pryaziones as Potent and Selective PDE5 Inhibitors
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU RU200 |
| Temperature [K] | 103 |
| Detector technology | IMAGE PLATE |
| Detector | RIGAKU RAXIS II |
| Wavelength(s) | 1.5418 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 56.015, 76.502, 80.720 |
| Unit cell angles | 90.00, 102.90, 90.00 |
Refinement procedure
| Resolution | 19.670 - 1.800 |
| R-factor | 0.181 |
| Rwork | 0.179 |
| R-free | 0.21000 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.009 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | PHASER |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 25.000 | 1.860 |
| High resolution limit [Å] | 1.800 | 1.800 |
| Rmerge | 0.087 | |
| Number of reflections | 30728 | |
| <I/σ(I)> | 26.796 | 14.1 |
| Completeness [%] | 99.9 | 99.9 |
| Redundancy | 3.98 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | VAPOR DIFFUSION, SITTING DROP |
