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