6KEI

Crystal structure of BRD4 bromodomain 1 (BD1) in complex with 16-methoxy-11-methyl-6-[(pyridin-2-yl)methoxy]-2-oxa-11-azatetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3,5,7,9,13(17),14-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	2018-11-22
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.979
Spacegroup name	P 21 21 21
Unit cell lengths	32.079, 47.244, 79.179
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.571 - 1.451
R-factor	0.188
Rwork	0.183
R-free	0.23130
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	1.480
High resolution limit [Å]	1.450	1.450
Rmerge	0.074	0.590
Rpim	0.033	0.291
Number of reflections	21004	777
<I/σ(I)>	20.8
Completeness [%]	95.3
Redundancy	5.7
CC(1/2)	0.999	0.714

Crystallization Conditions

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