3MXF
Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor JQ1
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 | 2010-03-03 |
| Detector | RIGAKU RAXIS IV |
| Wavelength(s) | 1.542 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 36.800, 44.760, 78.390 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 26.830 - 1.600 |
| R-factor | 0.151 |
| Rwork | 0.150 |
| R-free | 0.18400 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2oss |
| RMSD bond length | 0.016 |
| RMSD bond angle | 1.698 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA (3.3.16) |
| Phasing software | PHASER (2.1.4) |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 26.828 | 1.690 |
| High resolution limit [Å] | 1.600 | 1.600 |
| Rmerge | 0.046 | 0.137 |
| Number of reflections | 17663 | |
| <I/σ(I)> | 18.6 | 6.9 |
| Completeness [%] | 99.7 | 98.5 |
| Redundancy | 4.1 | 3.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 277 | 0.2M NaI 0.1M BTProp pH 8.5 20% PEG3350 10% EtGhly, VAPOR DIFFUSION, SITTING DROP, temperature 277K |
