6A3N
Crystal structure of the PDE9 catalytic domain in complex with inhibitor 2
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SEALED TUBE |
| Source details | OXFORD DIFFRACTION ENHANCE ULTRA |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2018-04-21 |
| Detector | OXFORD ONYX CCD |
| Wavelength(s) | 1.5418 |
| Spacegroup name | P 41 21 2 |
| Unit cell lengths | 104.110, 104.110, 269.079 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 25.460 - 2.600 |
| R-factor | 0.24916 |
| Rwork | 0.248 |
| R-free | 0.28022 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4qge |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.249 |
| Data reduction software | CrysalisPro (38.41) |
| Data scaling software | CrysalisPro (38.41) |
| Phasing software | PHASER (1.10) |
| Refinement software | REFMAC (5.8.0103) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 25.460 | 2.690 |
| High resolution limit [Å] | 2.600 | 2.600 |
| Rmerge | 0.173 | 0.551 |
| Number of reflections | 46482 | |
| <I/σ(I)> | 10.1 | 2.8 |
| Completeness [%] | 99.9 | 99.2 |
| Redundancy | 6.7 | 6.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.4 | 277 | 2.5M Na formate, 0.1M HEPES (pH 7.5), 5% xylitol |
