5F62
Crystal structure of the first bromodomain of human BRD4 in complex with MA4-022-2
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 | 2015-02-27 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 1.00 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 37.830, 44.210, 78.520 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 39.260 - 1.350 |
Rwork | 0.139 |
R-free | 0.18290 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4o78 |
RMSD bond length | 0.008 |
RMSD bond angle | 1.232 |
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] | 39.260 | 1.390 |
High resolution limit [Å] | 1.350 | 1.350 |
Rmerge | 0.047 | 0.029 |
Rmeas | 0.050 | 0.032 |
Total number of observations | 211432 | |
Number of reflections | 29629 | 392 |
<I/σ(I)> | 25.2 | 4.8 |
Completeness [%] | 99.9 | 99.6 |
Redundancy | 7.1 | 7.1 |
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 MA4-022-2 |