7ABD
Crystal structure of human phosphodiesterase 4D2 catalytic domain with inhibitor NPD-768
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 | 2016-04-28 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.976250 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 98.703, 110.935, 160.626 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 84.240 - 2.410 |
| R-factor | 0.1755 |
| Rwork | 0.173 |
| R-free | 0.22660 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3sl3 |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.515 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0258) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 84.240 | 84.095 | 2.414 |
| High resolution limit [Å] | 2.406 | 11.160 | 2.406 |
| Rmerge | 0.118 | 0.034 | 0.990 |
| Rmeas | 0.128 | 0.038 | 1.073 |
| Rpim | 0.049 | 0.016 | 0.408 |
| Total number of observations | 4458 | 4567 | |
| Number of reflections | 69083 | 796 | 678 |
| <I/σ(I)> | 13 | 39.5 | 2.1 |
| Completeness [%] | 100.0 | 100 | 98.8 |
| Redundancy | 6.6 | 5.6 | 6.7 |
| CC(1/2) | 0.998 | 0.998 | 0.713 |
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 |
