5F32
Crystal structure of human KDM4A in complex with compound 40
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 | 57.218, 102.593, 141.742 |
Unit cell angles | 90.00, 99.29, 90.00 |
Refinement procedure
Resolution | 41.000 - 2.050 |
R-factor | 0.1699 |
Rwork | 0.168 |
R-free | 0.20310 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2oq7 |
RMSD bond length | 0.010 |
RMSD bond angle | 1.040 |
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] | 48.860 | 2.100 |
High resolution limit [Å] | 2.050 | 2.050 |
Rmerge | 0.079 | 0.692 |
Number of reflections | 89282 | |
<I/σ(I)> | 10.3 | 0.5 |
Completeness [%] | 88.3 | 43.9 |
Redundancy | 5.9 | 1.5 |
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 |