6H4X
Crystal structure of human KDM4A in complex with compound 17b
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 | 2016-02-20 |
Detector | DECTRIS PILATUS3 6M |
Wavelength(s) | 0.9762 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 57.825, 101.401, 142.545 |
Unit cell angles | 90.00, 99.52, 90.00 |
Refinement procedure
Resolution | 48.370 - 2.340 |
R-factor | 0.168 |
Rwork | 0.166 |
R-free | 0.20700 |
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 (2.10.3) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 49.710 | 2.400 |
High resolution limit [Å] | 2.340 | 2.340 |
Rmerge | 0.111 | 1.521 |
Number of reflections | 68376 | 4581 |
<I/σ(I)> | 9.6 | 1.1 |
Completeness [%] | 99.8 | 99.9 |
Redundancy | 6.7 | 6.9 |
CC(1/2) | 0.997 | 0.370 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 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 |