6KEH

Crystal structure of BRD4 bromodomain 1 (BD1) in complex with 6,16-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	2018-10-11
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.979
Spacegroup name	P 21 21 21
Unit cell lengths	32.398, 47.336, 79.315
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.660 - 1.553
R-factor	0.1951
Rwork	0.193
R-free	0.22980
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	1.580
High resolution limit [Å]	1.550	1.550
Rmerge	0.088	0.672
Rpim	0.038	0.311
Number of reflections	18180	886
<I/σ(I)>	18.9
Completeness [%]	99.6	99
Redundancy	6.1
CC(1/2)	0.991	0.794

Crystallization Conditions

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