6G0R

Crystal Structure of the first bromodomain of human BRD4 in complex with an acetylated POLR2A peptide (K775ac/K778ac)

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	2016-05-14
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9686
Spacegroup name	P 21 21 21
Unit cell lengths	43.188, 52.480, 58.520
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.070 - 1.250
R-factor	0.1509
Rwork	0.150
R-free	0.17490
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Ensemble of 2OSS 2ouo 2grc 2oo1 3dai 3d7c 3dwy
RMSD bond length	0.015
RMSD bond angle	1.675
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]	58.520	58.520	1.320
High resolution limit [Å]	1.250	3.950	1.250
Rmerge	0.142	0.136	0.323
Rmeas	0.158	0.153	0.368
Rpim	0.068	0.068	0.173
Number of reflections	37495	1330	5362
<I/σ(I)>	7.3	3.9	2.1
Completeness [%]	99.9	99.8	99.5
Redundancy	5.1	4.7	4.2

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 0.1 M MgCl2