7L9M
Crystal structure of the first bromodomain (BD1) of human BRD4 in complex with bivalent inhibitor GXH-II-083
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 22-ID |
Synchrotron site | APS |
Beamline | 22-ID |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2018-02-02 |
Detector | MARMOSAIC 300 mm CCD |
Wavelength(s) | 0.8266 |
Spacegroup name | P 1 |
Unit cell lengths | 30.270, 40.070, 57.350 |
Unit cell angles | 100.10, 104.61, 90.07 |
Refinement procedure
Resolution | 29.080 - 1.450 |
R-factor | 0.1767 |
Rwork | 0.176 |
R-free | 0.20180 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3mxf |
RMSD bond length | 0.020 |
RMSD bond angle | 2.319 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | PHENIX (1.18.2-3874_3874) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 29.080 | 29.080 | 1.490 |
High resolution limit [Å] | 1.450 | 6.480 | 1.450 |
Rmerge | 0.201 | 0.216 | 0.225 |
Rmeas | 0.236 | 0.251 | 0.318 |
Total number of observations | 103746 | ||
Number of reflections | 40473 | 485 | 2837 |
<I/σ(I)> | 17.47 | 48.15 | 3.44 |
Completeness [%] | 88.9 | 95.7 | 84.1 |
Redundancy | 2.563 | 3.584 | 1.939 |
CC(1/2) | 0.947 | 0.927 | 0.917 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 291 | 0.2 M Ammonium sulfate, 0.1 M Tris HCl pH 8.5, 25% PEG 3350 |