6MO8
N-terminal bromodomain of human BRD2 in complex with 4,4'-(quinoline-5,7-diyl)bis(3,5-dimethylisoxazole) inhibitor
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALS BEAMLINE 5.0.2 |
Synchrotron site | ALS |
Beamline | 5.0.2 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2012-06-28 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 0.99999 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 116.221, 55.773, 67.676 |
Unit cell angles | 90.00, 94.38, 90.00 |
Refinement procedure
Resolution | 42.388 - 1.800 |
R-factor | 0.1878 |
Rwork | 0.186 |
R-free | 0.22330 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.006 |
RMSD bond angle | 0.920 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHASER |
Refinement software | PHENIX (1.7_650) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 1.860 |
High resolution limit [Å] | 1.800 | 1.800 |
Rmerge | 0.042 | 0.286 |
Number of reflections | 40307 | 4015 |
<I/σ(I)> | 22.2 | |
Completeness [%] | 99.2 | 99.9 |
Redundancy | 3.1 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 293 | 29% PEG 3350 225 mM ammonium sulfate 100mM HEPES pH 7.5 |