6FEB
Crystal structure of human phosphodiesterase 4D2 catalytic domain with inhibitor NPD-1086
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 | 2016-09-12 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.97622 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 95.068, 158.233, 111.405 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 81.490 - 1.930 |
| R-factor | 0.16173 |
| Rwork | 0.160 |
| R-free | 0.19608 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3sl3 |
| RMSD bond length | 0.014 |
| RMSD bond angle | 1.625 |
| 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] | 81.491 | 1.961 |
| High resolution limit [Å] | 1.928 | 1.928 |
| Rmerge | 0.061 | 0.844 |
| Rmeas | 0.066 | 0.913 |
| Rpim | 0.026 | 0.345 |
| Number of reflections | 62982 | 3129 |
| <I/σ(I)> | 19.3 | 2.2 |
| Completeness [%] | 99.1 | 99.5 |
| Redundancy | 6.6 | 6.8 |
| CC(1/2) | 0.999 | 0.723 |
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 |
