7KO0

Crystal structure of the second bromodomain (BD2) of human BRD4 bound to SG3-179

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2015-12-10
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.000
Spacegroup name	P 21 21 2
Unit cell lengths	52.400, 72.640, 33.360
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.360 - 1.900
R-factor	0.1739
Rwork	0.172
R-free	0.19900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4z93
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	33.360	33.360	1.950
High resolution limit [Å]	1.900	8.500	1.900
Rmerge	0.044	0.025	0.326
Rmeas	0.048	0.027	0.352
Total number of observations	72255
Number of reflections	10502	144	764
<I/σ(I)>	28.51	53.86	7.51
Completeness [%]	99.5	98	99
Redundancy	6.88	5.097	7.055
CC(1/2)	0.999	1.000	0.985

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	0.1 M HEPES pH 7.5, 20% PEG 3,350