5K1I
PDE4 crystal structure in complex with small molecule inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | ENRAF-NONIUS FR571 |
| Temperature [K] | 293 |
| Detector technology | IMAGE PLATE |
| Collection date | 2005-04-04 |
| Detector | MARRESEARCH |
| Wavelength(s) | 1.54 |
| Spacegroup name | P 1 |
| Unit cell lengths | 61.444, 78.347, 161.756 |
| Unit cell angles | 91.01, 92.79, 90.08 |
Refinement procedure
| Resolution | 25.000 - 2.610 |
| R-factor | 0.1947 |
| Rwork | 0.191 |
| R-free | 0.25830 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1tb7 |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.471 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Refinement software | REFMAC (5.2.0005) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 25.000 | 2.740 |
| High resolution limit [Å] | 2.600 | 2.600 |
| Rmeas | 0.126 | 0.395 |
| Number of reflections | 91922 | |
| <I/σ(I)> | 7 | |
| Completeness [%] | 94.6 | |
| Redundancy | 2.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 7.5 | 293 | 19% PEG 3350, 36 % Ethylene Glycol and 10 % Isopropanol as a precipitant |
