5HLS
Crystal structure of the first bromodomain of human BRD4 bound to CPI-0610
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU |
Temperature [K] | 100 |
Detector technology | IMAGE PLATE |
Collection date | 2013-11-15 |
Detector | RIGAKU RAXIS IV |
Wavelength(s) | 1.54 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 33.788, 47.634, 77.775 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 40.620 - 2.182 |
R-factor | 0.19204 |
Rwork | 0.186 |
R-free | 0.27717 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2oss |
RMSD bond length | 0.010 |
RMSD bond angle | 1.416 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0069) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 2.260 |
High resolution limit [Å] | 2.180 | 2.180 |
Rmerge | 0.250 | |
Number of reflections | 6289 | |
<I/σ(I)> | 16.4 | 8.5 |
Completeness [%] | 90.0 | 70.2 |
Redundancy | 4.3 | 3.2 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.8 | 277 | 3.4-3.8 M sodium formate, 0.1 M Tris pH 7.8, and 10% glycerol |