4O72
Crystal structure of the first bromodomain of human BRD4 in complex with NU7441
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU MICROMAX-007 HF |
Temperature [K] | 93 |
Detector technology | CCD |
Collection date | 2013-11-22 |
Detector | RIGAKU SATURN 944+ |
Wavelength(s) | 1.54178 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 38.140, 43.160, 78.610 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 19.652 - 1.400 |
Rwork | 0.131 |
R-free | 0.15580 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2oss |
RMSD bond length | 0.008 |
RMSD bond angle | 1.216 |
Data reduction software | XDS |
Data scaling software | XDS |
Phasing software | PHASER |
Refinement software | PHENIX ((phenix.refine: 1.8.2_1309)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 20.000 | 1.440 |
High resolution limit [Å] | 1.400 | 1.400 |
Number of reflections | 26039 | |
<I/σ(I)> | 25.4 | 4 |
Completeness [%] | 99.0 | 92.6 |
Redundancy | 3.4 | 1.8 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 291 | 12.5 MG/ML BRD4, 5MM HEPES pH 7.5, 50MM SODIUM CHLORIDE, 0.5MM DTT, 50MM TRIS PH8.5, 0.1M AMMONIUM SULFATE, 12.5% PEG 3,350, 10% DMSO, 1 MM NU7441, VAPOR DIFFUSION, HANGING DROP, temperature 291K |