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 |
