5S9Q
CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH 2-(3,5-dimethyl-1,2-oxazol-4-yl)-7-(2-hydroxypropan-2-yl)-9-[(S)-(oxan-4-yl)(phenyl)methyl]-9H-carbazole-4-carboxamide
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 17-ID |
Synchrotron site | APS |
Beamline | 17-ID |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2013-06-20 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 1.0 |
Spacegroup name | P 1 |
Unit cell lengths | 42.120, 59.770, 63.330 |
Unit cell angles | 66.20, 81.91, 89.74 |
Refinement procedure
Resolution | 41.630 - 1.850 |
R-factor | 0.1972 |
Rwork | 0.196 |
R-free | 0.21210 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3mxf |
RMSD bond length | 0.010 |
RMSD bond angle | 0.920 |
Data reduction software | XDS |
Data scaling software | SCALA |
Phasing software | PHASER |
Refinement software | BUSTER (2.11.4) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 41.630 | 1.950 |
High resolution limit [Å] | 1.850 | 1.850 |
Number of reflections | 45954 | |
<I/σ(I)> | 10.8 | 2.4 |
Completeness [%] | 96.3 | 95.5 |
Redundancy | 3.5 | 3.5 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 5.6 | 293 | 200mM Sodium Formate, pH 7.0, 20%(w/v) PEG3350 |