6FT3

Crystal Structure of the first bromodomain of human BRD4 in complex with a 3,5-dimethylisoxazol ligand

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I24
Synchrotron site	Diamond
Beamline	I24
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-12-18
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.96861
Spacegroup name	P 21 21 21
Unit cell lengths	37.549, 44.453, 78.715
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.470 - 1.280
R-factor	0.1488
Rwork	0.147
R-free	0.18450
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Ensemble of 2OSS 2ouo 2grc 2oo1 3dai 3d7c 3dwy
RMSD bond length	0.016
RMSD bond angle	2.847
Data reduction software	XDS
Data scaling software	SCALA (3.3.22)
Phasing software	PHASER (2.5.7)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	29.470	29.470	1.350
High resolution limit [Å]	1.279	4.040	1.280
Rmerge	0.083	0.056	0.522
Rmeas	0.091	0.062	0.592
Rpim	0.036	0.025	0.273
Number of reflections	34700	1239	4872
<I/σ(I)>	10.8	9	1.4
Completeness [%]	99.6	99.7	97.3
Redundancy	5.9	5.7	4.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	277	0.1 M K(citrate) 0.1 M cacodylate pH 6.5