6FT0
Crystal structure of human phosphodiesterase 4D2 catalytic domain with inhibitor NPD-425
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I03 |
| Synchrotron site | Diamond |
| Beamline | I03 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2017-09-21 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.97625 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 98.939, 110.812, 160.983 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 91.280 - 2.100 |
| R-factor | 0.17331 |
| Rwork | 0.171 |
| R-free | 0.22216 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3sl3 |
| RMSD bond length | 0.018 |
| RMSD bond angle | 1.903 |
| Data reduction software | XDS |
| Data scaling software | autoPROC |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0189) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 160.980 | 2.134 |
| High resolution limit [Å] | 2.090 | 2.090 |
| Rmerge | 0.076 | 0.835 |
| Rmeas | 0.082 | |
| Rpim | 0.032 | 0.352 |
| Number of reflections | 104009 | 5110 |
| <I/σ(I)> | 15.6 | 2.2 |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 6.7 | 6.6 |
| CC(1/2) | 0.999 | 0.742 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 293 | 24% PEG 3350, 30% Ethylene Glycol, 0.1 M HEPES pH 7.5 |
