5F37
Crystal structure of human KDM4A in complex with compound 58
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 | 2014-04-01 |
Detector | DECTRIS PILATUS 6M-F |
Wavelength(s) | 0.9200 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 57.330, 102.430, 142.460 |
Unit cell angles | 90.00, 99.83, 90.00 |
Refinement procedure
Resolution | 48.210 - 2.220 |
R-factor | 0.1714 |
Rwork | 0.169 |
R-free | 0.20880 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2oq7 |
RMSD bond length | 0.010 |
RMSD bond angle | 1.050 |
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] | 48.210 | 2.280 |
High resolution limit [Å] | 2.220 | 2.220 |
Rmerge | 0.135 | |
Number of reflections | 78706 | |
<I/σ(I)> | 6.9 | 1 |
Completeness [%] | 98.3 | 98.7 |
Redundancy | 3.3 | 3.3 |
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 |