6KJZ
Crystal structure of PDE4D catalytic domain complexed with compound 1
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SEALED TUBE |
| Source details | OXFORD DIFFRACTION NOVA |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2018-11-18 |
| Detector | OXFORD ONYX CCD |
| Wavelength(s) | 1.5418 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 59.311, 79.700, 163.316 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 22.148 - 2.200 |
| R-factor | 0.203477361054 |
| Rwork | 0.201 |
| R-free | 0.24625 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5wqa |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.871 |
| 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] | 22.150 | 2.280 |
| High resolution limit [Å] | 2.200 | 2.200 |
| Rmerge | 0.052 | 0.347 |
| Number of reflections | 40198 | 4050 |
| <I/σ(I)> | 23.4 | 2.16 |
| Completeness [%] | 99.0 | 98.3 |
| Redundancy | 3.6 | 2.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 7.4 | 277 | 0.1 M HEPES (pH 7.4), 0.1 M MgCl2, 15-20% PE G3350, 10% isopropanol, 25% ethylene glycol |
