6FT4
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 | 2018-01-29 |
Detector | DECTRIS PILATUS 6M-F |
Wavelength(s) | 0.96861 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 43.665, 48.982, 60.494 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 38.070 - 1.340 |
R-factor | 0.1685 |
Rwork | 0.166 |
R-free | 0.21680 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | Ensemble of 2OSS 2ouo 2grc 2oo1 3dai 3d7c 3dwy |
RMSD bond length | 0.016 |
RMSD bond angle | 1.782 |
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] | 48.982 | 48.982 | 1.410 |
High resolution limit [Å] | 1.340 | 4.240 | 1.340 |
Rmerge | 0.039 | 0.660 | |
Rmeas | 0.072 | 0.042 | 0.738 |
Rpim | 0.029 | 0.017 | 0.323 |
Total number of observations | 181278 | ||
Number of reflections | 29854 | 1065 | 4283 |
<I/σ(I)> | 12.1 | 13.9 | 1.1 |
Completeness [%] | 100.0 | 99.7 | 100 |
Redundancy | 6.1 | 5.6 | 5.1 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6 | 277 | 30% PEG1000 0.1M MMT pH 6.0 |