5F63
Crystal structure of the first bromodomain of human BRD4 in complex with SG3-179
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 22-BM |
Synchrotron site | APS |
Beamline | 22-BM |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2015-06-24 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 1.00 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 37.890, 44.440, 78.750 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 39.375 - 1.450 |
Rwork | 0.127 |
R-free | 0.15920 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4o78 |
RMSD bond length | 0.009 |
RMSD bond angle | 1.260 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | PHENIX (1.9_1692) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 39.375 | 1.490 |
High resolution limit [Å] | 1.450 | 1.450 |
Rmerge | 0.035 | 0.017 |
Rmeas | 0.038 | 0.018 |
Total number of observations | 170299 | |
Number of reflections | 23940 | 319 |
<I/σ(I)> | 37.1 | 7.25 |
Completeness [%] | 98.6 | 96.8 |
Redundancy | 7.11 | 5.4 |
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 SG3-179 |