6KEJ

Crystal structure of BRD4 bromodomain 1 (BD1) in complex with 6-[2-(diethylamino)ethoxy]-16-methoxy-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	2018-11-23
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97942
Spacegroup name	P 21 21 21
Unit cell lengths	31.899, 47.213, 79.262
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.630 - 1.850
R-factor	0.1944
Rwork	0.189
R-free	0.24230
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	1.880
High resolution limit [Å]	1.850	1.850
Rmerge	0.085	0.603
Rpim	0.051	0.225
Number of reflections	10530	434
<I/σ(I)>	15.25
Completeness [%]	97.7
Redundancy	6
CC(1/2)	0.995	0.805

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.4	287	6 M Sodium Formate, 10% Glycerol