7ABJ
Crystal structure of human phosphodiesterase 4D2 catalytic domain with inhibitor NPD-1361
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 | 98.999, 111.037, 160.565 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 84.410 - 2.110 |
| R-factor | 0.1828 |
| Rwork | 0.181 |
| R-free | 0.21780 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3sl3 |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.483 |
| 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] | 160.565 | 2.143 |
| High resolution limit [Å] | 2.107 | 2.107 |
| Rmerge | 0.061 | 0.800 |
| Rmeas | 0.066 | 0.870 |
| Rpim | 0.026 | 0.339 |
| Number of reflections | 102569 | 5080 |
| <I/σ(I)> | 17.5 | 2.2 |
| Completeness [%] | 99.9 | 99.5 |
| Redundancy | 6.6 | 6.5 |
| CC(1/2) | 0.999 | 0.741 |
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 |
