6FW3
Crystal structure of human phosphodiesterase 4D2 catalytic domain with inhibitor NPD-007
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 | 2018-02-16 |
| Detector | DECTRIS PILATUS 6M-F |
| Wavelength(s) | 0.91587 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 99.110, 110.717, 161.490 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 65.230 - 1.780 |
| R-factor | 0.17909 |
| Rwork | 0.177 |
| R-free | 0.21436 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3sl3 |
| RMSD bond length | 0.019 |
| RMSD bond angle | 1.900 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0189) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 65.230 | 1.830 |
| High resolution limit [Å] | 1.780 | 1.780 |
| Rmerge | 0.061 | 0.684 |
| Rmeas | 0.067 | 0.759 |
| Rpim | 0.026 | 0.323 |
| Number of reflections | 170039 | 12471 |
| <I/σ(I)> | 15 | 2 |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 6.4 | 5.5 |
| CC(1/2) | 0.999 | 0.725 |
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 |
