5N2M
Crystal structure of the first bromodomain of human BRD4 in complex with a tetrahydroquinoline analogue
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I02 |
Synchrotron site | Diamond |
Beamline | I02 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2014-11-30 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.9794 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 38.797, 42.090, 92.576 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 29.750 - 1.540 |
R-factor | 0.19856 |
Rwork | 0.197 |
R-free | 0.23018 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2oss |
RMSD bond length | 0.014 |
RMSD bond angle | 1.563 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | REFMAC (5.7.0029) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 29.750 | 1.570 |
High resolution limit [Å] | 1.540 | 1.540 |
Rmerge | 0.200 | 0.512 |
Rpim | 0.349 | |
Number of reflections | 22744 | 886 |
<I/σ(I)> | 6.7 | 4.7 |
Completeness [%] | 98.8 | 81.1 |
Redundancy | 6 | 4.9 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 277 | 0.2 M NH4SO4, 25% PEG3350, 0.1M Tris pH 8.5 |