6LZZ
Crystal structure of the PDE9 catalytic domain in complex with inhibitor 4a
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SEALED TUBE |
| Source details | BRUKER IMUS MICROFOCUS |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2019-09-10 |
| Detector | OXFORD ONYX CCD |
| Wavelength(s) | 1.5418 |
| Spacegroup name | P 41 21 2 |
| Unit cell lengths | 103.383, 103.383, 268.366 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 21.872 - 2.400 |
| R-factor | 0.255448854661 |
| Rwork | 0.253 |
| R-free | 0.29541 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2hd1 |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.049 |
| Data reduction software | CrysalisPro (38.41) |
| Data scaling software | CrysalisPro (38.41) |
| Phasing software | PHASER (1.10) |
| Refinement software | PHENIX (1.10_2155) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 21.872 | 2.490 |
| High resolution limit [Å] | 2.400 | 2.400 |
| Rmerge | 0.177 | 0.716 |
| Rmeas | 0.187 | 0.779 |
| Rpim | 0.058 | 0.304 |
| Number of reflections | 57569 | 5767 |
| <I/σ(I)> | 18 | 1.8 |
| Completeness [%] | 99.7 | 99.8 |
| Redundancy | 8.6 | 6.3 |
| CC(1/2) | 0.820 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 277 | 0.1M HEPES (pH 7.5), 2.5M Na formate, 5% xylitol |
