8ZQ1
The crystal structure of PDE4D with isoaurostatin derivatives 1-12
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 | 2023-11-01 |
| Detector | RIGAKU HyPix-3000 |
| Wavelength(s) | 1.5418 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 57.662, 80.321, 163.032 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 25.747 - 2.200 |
| R-factor | 0.22879028954 |
| Rwork | 0.227 |
| R-free | 0.26637 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5wqa |
| RMSD bond length | 0.003 |
| RMSD bond angle | 0.656 |
| Data reduction software | CrysalisPro (171.39.46) |
| Refinement software | REFMAC (v8.0) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 25.747 | 2.300 |
| High resolution limit [Å] | 2.200 | 2.200 |
| Rmerge | 0.081 | 0.296 |
| Number of reflections | 38499 | 3834 |
| <I/σ(I)> | 14.4 | 3.8 |
| Completeness [%] | 98.0 | 100 |
| Redundancy | 4.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 277 | 0.1M HEPES (pH 7.4), 0.1M MgCl2, 15% PEG3350, 10% isopropanol, 25% ethylene glycol |
