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 |
