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 |