6IAG
Crystal structure of human phosphodiesterase 4D2 catalytic domain with inhibitor NPD-637
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04-1 |
| Synchrotron site | Diamond |
| Beamline | I04-1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2018-03-11 |
| Detector | DECTRIS PILATUS 6M-F |
| Wavelength(s) | 0.91587 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 99.108, 110.311, 160.722 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 84.500 - 2.000 |
| R-factor | 0.20227 |
| Rwork | 0.200 |
| R-free | 0.24614 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.621 |
| Data reduction software | DIALS |
| Data scaling software | Aimless |
| Phasing software | REFMAC |
| Refinement software | REFMAC (5.8.0238) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 90.930 | 2.050 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Rmerge | 0.118 | 0.763 |
| Rmeas | 0.129 | 0.829 |
| Rpim | 0.050 | 0.321 |
| Number of reflections | 119392 | 8718 |
| <I/σ(I)> | 8.5 | 2.1 |
| Completeness [%] | 100.0 | 99.9 |
| Redundancy | 6.5 | 6.6 |
| CC(1/2) | 0.996 | 0.564 |
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 |
