6V1U
Crystal structure of the first bromodomain (BD1) of human BRD4 bound to TP-472
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 | 2017-04-17 |
Detector | MARMOSAIC 300 mm CCD |
Wavelength(s) | 1.0 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 37.500, 44.420, 78.310 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 33.822 - 1.730 |
R-factor | 0.1714 |
Rwork | 0.170 |
R-free | 0.19960 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3mxf |
RMSD bond length | 0.006 |
RMSD bond angle | 0.795 |
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] | 33.822 | 33.822 | 1.770 |
High resolution limit [Å] | 1.730 | 7.740 | 1.730 |
Rmerge | 0.072 | 0.056 | 0.299 |
Rmeas | 0.079 | 0.062 | 0.324 |
Total number of observations | 95838 | ||
Number of reflections | 14182 | 188 | 1062 |
<I/σ(I)> | 25.79 | 33.31 | 14.39 |
Completeness [%] | 99.6 | 97.4 | 100 |
Redundancy | 6.758 | 4.872 | 7.193 |
CC(1/2) | 0.997 | 0.995 | 0.974 |
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 |