4MEQ
Crystal Structure of the first bromodomain of human BRD4 in complex with a 5-methyl-triazolopyrimidine 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 | 2012-03-18 |
| Detector | RIGAKU RAXIS IV |
| Wavelength(s) | 1.52 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 37.550, 44.280, 78.180 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 26.890 - 1.770 |
| R-factor | 0.1662 |
| Rwork | 0.163 |
| R-free | 0.22340 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2oss |
| RMSD bond length | 0.016 |
| RMSD bond angle | 1.659 |
| Data reduction software | MOSFLM |
| 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] | 26.890 | 26.890 | 1.870 |
| High resolution limit [Å] | 1.770 | 5.600 | 1.770 |
| Rmerge | 0.133 | 0.068 | 0.580 |
| Number of reflections | 13219 | ||
| <I/σ(I)> | 6.4 | 7.6 | 1.3 |
| Completeness [%] | 99.7 | 98.7 | 99.4 |
| Redundancy | 4.3 | 3.9 | 4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 277 | 0.20M Na2SO4, 20.0% PEG 3350, 10.0% EtGly, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K |
