6INK
Crystal structure of PDE4D complexed with a novel inhibitor
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRF BEAMLINE BL19U1 |
Synchrotron site | SSRF |
Beamline | BL19U1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2016-06-20 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.979 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 57.817, 80.276, 163.321 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 46.915 - 1.700 |
R-factor | 0.186 |
Rwork | 0.185 |
R-free | 0.21150 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.009 |
RMSD bond angle | 0.881 |
Data reduction software | HKL-3000 |
Data scaling software | HKL-3000 |
Phasing software | PHASER |
Refinement software | PHENIX |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 46.915 | 46.915 | 1.950 |
High resolution limit [Å] | 1.700 | 8.500 | 1.900 |
Rmerge | 0.045 | 0.020 | 0.443 |
Rmeas | 0.053 | 0.024 | 0.522 |
Total number of observations | 404568 | ||
Number of reflections | 160357 | 1292 | 8566 |
<I/σ(I)> | 18.61 | 55.22 | 3.13 |
Completeness [%] | 99.7 | 99.3 | 99.9 |
Redundancy | 3.506 | 3.712 | 3.594 |
CC(1/2) | 0.999 | 0.999 | 0.871 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 277 | 0.1 M HEPES, 0.2 M MgCl2, 10% Isopropanol, 30% EG, 18% PEG 3350 |