7MR6
Crystal structure of the first bromodomain (BD1) of human BRD4 bound to GXH-II-082
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 | PIXEL |
Collection date | 2018-06-20 |
Detector | DECTRIS EIGER X 16M |
Wavelength(s) | 1 |
Spacegroup name | P 1 |
Unit cell lengths | 30.230, 40.350, 57.200 |
Unit cell angles | 100.23, 104.69, 90.29 |
Refinement procedure
Resolution | 29.544 - 1.850 |
R-factor | 0.2072 |
Rwork | 0.204 |
R-free | 0.26000 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3mxf |
RMSD bond length | 0.008 |
RMSD bond angle | 1.031 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | PHENIX (1.11.1-2575_3260) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 29.544 | 29.544 | 1.900 |
High resolution limit [Å] | 1.850 | 8.270 | 1.850 |
Rmerge | 0.127 | 0.069 | 0.323 |
Rmeas | 0.151 | 0.080 | 0.457 |
Total number of observations | 65715 | ||
Number of reflections | 19818 | 237 | 1130 |
<I/σ(I)> | 6.58 | 11.83 | 2 |
Completeness [%] | 90.2 | 97.5 | 70.2 |
Redundancy | 3.316 | 3.367 | 1.926 |
CC(1/2) | 0.984 | 0.994 | 0.809 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 291 | 0.2 M Sodium chloride, 0.1 M BIS-TRIS pH 5.5, 25% w/v Polyethylene glycol 3,350 |