5F3I
Crystal structure of human KDM4A in complex with compound 54j
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 | 2015-07-05 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.9763 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 57.794, 101.566, 142.328 |
| Unit cell angles | 90.00, 99.42, 90.00 |
Refinement procedure
| Resolution | 48.290 - 2.240 |
| R-factor | 0.1708 |
| Rwork | 0.169 |
| R-free | 0.21290 |
| 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] | 49.720 | 2.300 |
| High resolution limit [Å] | 2.240 | 2.240 |
| Rmerge | 0.091 | |
| Number of reflections | 77606 | |
| <I/σ(I)> | 11.6 | 1.1 |
| Completeness [%] | 99.8 | 37.9 |
| Redundancy | 6.9 | 7.1 |
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 |
