7XAA
Crystal structure of PDE4D catalytic domain complexed with compound 21d
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2021-10-25 |
| Detector | RIGAKU HyPix-3000 |
| Wavelength(s) | 1.5418 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 58.419, 80.539, 163.060 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 22.421 - 2.100 |
| R-factor | 0.191502889902 |
| Rwork | 0.189 |
| R-free | 0.23245 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5wqa |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.865 |
| Data reduction software | CrysalisPro |
| Data scaling software | CrysalisPro |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.10_2155) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 22.421 | 2.200 |
| High resolution limit [Å] | 2.100 | 2.100 |
| Rmerge | 0.056 | 0.223 |
| Number of reflections | 45632 | 4484 |
| <I/σ(I)> | 19.4 | 4.8 |
| Completeness [%] | 99.8 | 100 |
| Redundancy | 4.1 | 3.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 277 | 0.1 M HEPES (pH 7.4), 0.1 M MgCl2, 15% PEG 3350, 10% isopropanol, 25% ethylene glycol |
