7F2L
Crystal structure of PDE4D catalytic domain complexed with compound 18a
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2021-02-22 |
| Detector | RIGAKU HyPix-3000 |
| Wavelength(s) | 1.5418 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 57.962, 80.559, 163.544 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 23.525 - 2.101 |
| R-factor | 0.210369115453 |
| Rwork | 0.208 |
| R-free | 0.25075 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5wqa |
| RMSD bond length | 0.009 |
| RMSD bond angle | 0.952 |
| 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] | 23.525 | 2.200 |
| High resolution limit [Å] | 2.100 | 2.100 |
| Rmerge | 0.090 | 0.411 |
| Number of reflections | 45324 | 4387 |
| <I/σ(I)> | 13.7 | 2.4 |
| Completeness [%] | 99.5 | 97.8 |
| Redundancy | 3.9 | 2.5 |
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% PEG3350, 10% isopropanol, and 25% ethylene glycol |
