6G0O

Crystal Structure of the first bromodomain of human BRD4 in complex with an acetylated ATRX peptide (K1030ac/K1033ac)

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	2016-04-16
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9795
Spacegroup name	P 21 21 21
Unit cell lengths	48.864, 52.797, 53.317
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.520 - 1.400
R-factor	0.135
Rwork	0.134
R-free	0.16610
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Ensemble of 2OSS 2ouo 2grc 2oo1 3dai 3d7c 3dwy
RMSD bond length	0.014
RMSD bond angle	1.723
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]	53.317	53.317	1.480
High resolution limit [Å]	1.400	4.430	1.400
Rmerge	0.073	0.077	0.388
Rmeas	0.080	0.085	0.425
Rpim	0.031	0.035	0.172
Number of reflections	27568	984	3896
<I/σ(I)>	17.9	7.2	1.8
Completeness [%]	99.2	99.6	98
Redundancy	6.4	5.6	6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	277	20.0 % PEG 6K 10.0 % EtGly 0.1 M HEPES pH 7.0 0.2 M LiCl