6V0U
Crystal structure of the first bromodomain (BD1) of human BRD4 bound to bromosporine
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 | 38.850, 42.990, 79.070 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 34.868 - 1.400 |
R-factor | 0.1691 |
Rwork | 0.168 |
R-free | 0.18530 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3mxf |
RMSD bond length | 0.006 |
RMSD bond angle | 0.888 |
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] | 34.868 | 34.868 | 1.440 |
High resolution limit [Å] | 1.400 | 6.260 | 1.400 |
Rmerge | 0.052 | 0.034 | 0.344 |
Rmeas | 0.056 | 0.037 | 0.370 |
Total number of observations | 191810 | ||
Number of reflections | 26636 | 356 | 1916 |
<I/σ(I)> | 23.25 | 46.25 | 5.67 |
Completeness [%] | 99.4 | 99.7 | 98.4 |
Redundancy | 7.201 | 6.14 | 7.24 |
CC(1/2) | 0.999 | 0.998 | 0.953 |
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 |