6V1K
Crystal structure of the first bromodomain (BD1) of human BRD4 bound to BI7273
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 | 2017-02-15 |
Detector | MARMOSAIC 300 mm CCD |
Wavelength(s) | 1.0 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 37.510, 46.590, 78.810 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 39.405 - 1.750 |
R-factor | 0.1775 |
Rwork | 0.176 |
R-free | 0.21390 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3mxf |
RMSD bond length | 0.006 |
RMSD bond angle | 0.825 |
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] | 39.405 | 39.405 | 1.800 |
High resolution limit [Å] | 1.750 | 7.830 | 1.750 |
Rmerge | 0.065 | 0.024 | 0.348 |
Rmeas | 0.070 | 0.026 | 0.375 |
Total number of observations | 104045 | ||
Number of reflections | 14507 | 195 | 1071 |
<I/σ(I)> | 22.57 | 51.53 | 5.76 |
Completeness [%] | 100.0 | 99 | 100 |
Redundancy | 7.172 | 5.903 | 7.228 |
CC(1/2) | 0.999 | 0.999 | 0.949 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 291 | 0.2 M (NH4)2SO4, 0.1 M Tris (pH 8.5), and 25% PEG 3350 |