5F39
Crystal structure of human KDM4A in complex with compound 37
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 | 2014-08-10 |
Detector | DECTRIS PILATUS3 6M |
Wavelength(s) | 1.0721 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 58.409, 102.061, 143.474 |
Unit cell angles | 90.00, 99.82, 90.00 |
Refinement procedure
Resolution | 49.630 - 2.650 |
R-factor | 0.1711 |
Rwork | 0.169 |
R-free | 0.20970 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2oq7 |
RMSD bond length | 0.010 |
RMSD bond angle | 1.110 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | BUSTER (2.10.2) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 49.630 | 2.720 |
High resolution limit [Å] | 2.650 | 2.650 |
Rmerge | 0.089 | |
Number of reflections | 46569 | |
<I/σ(I)> | 5.1 | 0.6 |
Completeness [%] | 96.6 | 95.7 |
Redundancy | 1.9 | 1.7 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 291 | Crystallisation solution is 0.1M Bis-Tris-Propane pH7.5, 12-16% PEG-4000. Inhibitor is soaked in crystals by addition directly to the drops of DMSO dissolved compound |