4J0R
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 | ROTATING ANODE |
| Source details | RIGAKU FR-E SUPERBRIGHT |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Collection date | 2012-06-16 |
| Detector | RIGAKU RAXIS IV |
| Wavelength(s) | 1.5418 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 38.595, 42.856, 79.435 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 19.450 - 1.720 |
| R-factor | 0.1596 |
| Rwork | 0.156 |
| R-free | 0.22010 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2oss |
| RMSD bond length | 0.015 |
| RMSD bond angle | 1.561 |
| Data reduction software | XDS |
| Data scaling software | SCALA (3.3.20) |
| Phasing software | PHASER (2.3.0) |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 19.455 | 19.455 | 1.810 |
| High resolution limit [Å] | 1.720 | 5.440 | 1.720 |
| Rmerge | 0.119 | 0.038 | 0.766 |
| Total number of observations | 2163 | 9341 | |
| Number of reflections | 14500 | ||
| <I/σ(I)> | 10.3 | 18.3 | 1 |
| Completeness [%] | 99.5 | 98.1 | 99 |
| Redundancy | 4.6 | 4.1 | 4.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 277 | 0.2M NaI, 20% PEG3350, 10% EtGly, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K |
