6FTA
Crystal structure of human phosphodiesterase 4D2 catalytic domain with inhibitor NPD-3098
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 | 2017-09-21 |
Detector | DECTRIS PILATUS3 6M |
Wavelength(s) | 0.97625 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 98.990, 110.760, 161.340 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 80.670 - 2.340 |
R-factor | 0.18419 |
Rwork | 0.181 |
R-free | 0.24012 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3sl3 |
RMSD bond length | 0.014 |
RMSD bond angle | 1.735 |
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] | 80.670 | 2.400 |
High resolution limit [Å] | 2.340 | 2.340 |
Rmerge | 0.134 | 1.283 |
Rmeas | 0.146 | 1.391 |
Rpim | 0.057 | 0.534 |
Number of reflections | 75517 | 5525 |
<I/σ(I)> | 10.3 | 1.5 |
Completeness [%] | 100.0 | 100 |
Redundancy | 6.6 | 6.7 |
CC(1/2) | 0.997 | 0.564 |
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 |