7ABE
Crystal structure of human phosphodiesterase 4D2 catalytic domain with inhibitor NPD-769
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 PILATUS 6M |
| Wavelength(s) | 0.97622 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 98.701, 111.245, 160.084 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 84.160 - 1.830 |
| R-factor | 0.1804 |
| Rwork | 0.179 |
| R-free | 0.20820 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3sl3 |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.563 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0258) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 160.080 | 1.860 |
| High resolution limit [Å] | 1.830 | 1.830 |
| Rmerge | 0.061 | 0.944 |
| Rmeas | 0.066 | 1.022 |
| Rpim | 0.025 | 0.389 |
| Number of reflections | 155099 | 7689 |
| <I/σ(I)> | 17.6 | 2.1 |
| Completeness [%] | 100.0 | 99.5 |
| Redundancy | 6.7 | 6.8 |
| CC(1/2) | 0.999 | 0.699 |
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 |
