6FDI
Crystal structure of human phosphodiesterase 4D2 catalytic domain with inhibitor NPD-226
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04 |
| Synchrotron site | Diamond |
| Beamline | I04 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2015-11-24 |
| Detector | DECTRIS PILATUS 6M-F |
| Wavelength(s) | 0.97949 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 98.804, 111.042, 161.089 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 67.100 - 1.900 |
| R-factor | 0.17493 |
| Rwork | 0.174 |
| R-free | 0.19998 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3sl3 |
| RMSD bond length | 0.014 |
| RMSD bond angle | 1.599 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.5.17) |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0189) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 67.100 | 1.930 |
| High resolution limit [Å] | 1.900 | 1.900 |
| Rmerge | 0.105 | 1.160 |
| Rmeas | 0.114 | 1.260 |
| Rpim | 0.044 | 0.488 |
| Number of reflections | 139841 | 6869 |
| <I/σ(I)> | 11.8 | 1.6 |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 6.8 | 6.6 |
| CC(1/2) | 0.996 | 0.620 |
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 |
