6FSY
Crystal Structure of the first bromodomain of human BRD4 in complex with a 3,5-dimethylisoxazol ligand
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I24 |
| Synchrotron site | Diamond |
| Beamline | I24 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2017-12-18 |
| Detector | DECTRIS PILATUS 6M-F |
| Wavelength(s) | 0.96861 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 38.316, 42.910, 79.797 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 29.220 - 1.340 |
| R-factor | 0.1575 |
| Rwork | 0.155 |
| R-free | 0.19970 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | Ensemble of 2OSS 2ouo 2grc 2oo1 3dai 3d7c 3dwy |
| RMSD bond length | 0.015 |
| RMSD bond angle | 1.715 |
| Data reduction software | XDS |
| Data scaling software | SCALA (3.3.22) |
| Phasing software | PHASER (2.5.7) |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 29.220 | 29.220 | 1.410 |
| High resolution limit [Å] | 1.338 | 4.230 | 1.340 |
| Rmerge | 0.078 | 0.058 | 0.563 |
| Rmeas | 0.085 | 0.064 | 0.623 |
| Rpim | 0.034 | 0.026 | 0.263 |
| Number of reflections | 30364 | 1084 | 4264 |
| <I/σ(I)> | 11.3 | 8.9 | 1.3 |
| Completeness [%] | 99.7 | 99.7 | 98.1 |
| Redundancy | 6.2 | 5.7 | 5.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5.5 | 277 | 20 % PEG 3350 and 0.1 M citrate pH 5.5 |
