2CHM
Crystal structure of N2 substituted pyrazolo pyrimidinones - a flipped binding mode in PDE5
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU RU200 |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Collection date | 2001-01-31 |
| Detector | RIGAKU IMAGE PLATE |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 55.836, 76.656, 81.269 |
| Unit cell angles | 90.00, 102.58, 90.00 |
Refinement procedure
| Resolution | 50.000 - 1.600 |
| Rwork | 0.195 |
| R-free | 0.22340 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | FROM PATENT |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.634 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | CNX |
| Refinement software | CNX (2002) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 30.000 | 1.660 |
| High resolution limit [Å] | 1.600 | 1.600 |
| Rmerge | 0.050 | 0.110 |
| Number of reflections | 41016 | |
| Completeness [%] | 92.9 | 64.1 |
| Redundancy | 3.42 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 6.5 | 30% PEG 2KMME, 0.1M MES PH6.5, 50MM AMMONIUM SULPHATE, pH 6.50 |
