3P5O
Crystal Structure of the First Bromodomain of Human Brd4 in complex with IBET inhibitor
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID14-4 |
Synchrotron site | ESRF |
Beamline | ID14-4 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2010-07-20 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 0.93850 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 37.428, 44.333, 78.345 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 38.580 - 1.600 |
R-factor | 0.15699 |
Rwork | 0.156 |
R-free | 0.18478 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2ouo |
RMSD bond length | 0.007 |
RMSD bond angle | 1.055 |
Data reduction software | MOSFLM |
Data scaling software | SCALA |
Phasing software | PHASER |
Refinement software | REFMAC (5.5.0109) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 78.300 | 1.690 |
High resolution limit [Å] | 1.600 | 1.600 |
Rmerge | 0.114 | 0.383 |
Number of reflections | 17041 | |
<I/σ(I)> | 10.9 | 3.4 |
Completeness [%] | 95.4 | 77.4 |
Redundancy | 6.1 | 3.8 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7 | 277 | 0.1M NaNO3, 20% PEG 3350, 10% ethylene glycol, pH 7, VAPOR DIFFUSION, HANGING DROP, temperature 277K |