5EK9
Crystal structure of the second bromodomain of human BRD2 in complex with a tetrahydroquinoline inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I02 |
| Synchrotron site | Diamond |
| Beamline | I02 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2014-11-30 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.9794 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 59.704, 69.749, 141.215 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 29.210 - 2.080 |
| R-factor | 0.18394 |
| Rwork | 0.182 |
| R-free | 0.22312 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.483 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0073) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 29.210 | 2.140 |
| High resolution limit [Å] | 2.080 | 2.080 |
| Rmerge | 0.159 | 0.800 |
| Number of reflections | 17910 | |
| <I/σ(I)> | 13.1 | 3.1 |
| Completeness [%] | 99.4 | 92.8 |
| Redundancy | 12.6 | 11.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5 | 277 | 20% PEG6000, 0.1M citrate pH5 |
