7AAG
Crystal structure of human phosphodiesterase 4D2 catalytic domain with inhibitor NPD-617
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I04 |
Synchrotron site | Diamond |
Beamline | I04 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2015-12-07 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.97949 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 98.440, 110.820, 161.030 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 66.940 - 1.790 |
R-factor | 0.1682 |
Rwork | 0.167 |
R-free | 0.19670 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3sl3 |
RMSD bond length | 0.011 |
RMSD bond angle | 1.638 |
Data reduction software | xia2 |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0258) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 66.940 | 1.840 |
High resolution limit [Å] | 1.790 | 1.790 |
Rmerge | 0.084 | 1.260 |
Rmeas | 0.099 | 1.495 |
Rpim | 0.052 | 0.789 |
Number of reflections | 165809 | 12112 |
<I/σ(I)> | 13.5 | 1.4 |
Completeness [%] | 100.0 | 100 |
Redundancy | 6.7 | 6.8 |
CC(1/2) | 0.990 | 0.520 |
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 |