6KEC

Crystal structure of BRD4 bromodomain 1 (BD1) in complex with 4-ethoxy-5,16-dimethoxy-11-methyl-2-oxa-11-azatetracyclo[8.6.1.03,8.013,17]heptadeca-1(17),3,5,7,9,13,15-heptaen-12-one

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PAL/PLS BEAMLINE 11C
Synchrotron site	PAL/PLS
Beamline	11C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-11-21
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.97942
Spacegroup name	P 21 21 21
Unit cell lengths	32.303, 47.529, 79.088
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.540 - 1.350
R-factor	0.1826
Rwork	0.181
R-free	0.20120
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2oss
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.14_3260)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.370
High resolution limit [Å]	1.350	1.350
Rmerge	0.050	0.664
Rpim	0.033	0.256
Number of reflections	27116	1148
<I/σ(I)>	23.6
Completeness [%]	98.2	85.2
Redundancy	6
CC(1/2)	0.997	0.834

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.4	287	6 M sodium formate, 10% glycerol