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 |
