8ZQ2
The crystal structure of PDE4D with isoaurostatin derivatives 2-1
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2024-03-18 |
| Detector | RIGAKU HyPix-3000 |
| Wavelength(s) | 1.5418 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 58.188, 80.167, 162.820 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 23.670 - 2.100 |
| R-factor | 0.212068923271 |
| Rwork | 0.210 |
| R-free | 0.25085 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5wqa |
| RMSD bond length | 0.004 |
| RMSD bond angle | 0.664 |
| Data reduction software | CrysalisPro (171.39.46) |
| Refinement software | REFMAC (V8) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 23.670 | 2.200 |
| High resolution limit [Å] | 2.100 | 2.100 |
| Rmerge | 0.067 | 0.269 |
| Number of reflections | 45159 | 3667 |
| <I/σ(I)> | 14 | |
| Completeness [%] | 99.6 | 99.3 |
| Redundancy | 4.9 | 3.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 277 | 0.1M HEPES (pH 7.4), 0.1M MgCl2, 15% PEG3350, 10% isopropanol, 25% ethylene glycol |
