7REK

Crystal structure of the first bromodomain (BD1) of human BRD4 in complex with dual BRD4-JAK2 inhibitor MA9-086

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	PIXEL
Collection date	2018-03-16
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.000
Spacegroup name	P 1
Unit cell lengths	30.300, 40.280, 57.300
Unit cell angles	100.11, 104.40, 90.13

Refinement procedure

Resolution	39.610 - 1.200
R-factor	0.1663
Rwork	0.166
R-free	0.19060
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7k6h
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.19_4085)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	39.610	39.610	1.230
High resolution limit [Å]	1.200	5.370	1.200
Rmerge	0.030	0.019	0.217
Rmeas	0.043	0.027	0.307
Total number of observations	132799
Number of reflections	72084	881	3455
<I/σ(I)>	10.81	24.56	2.77
Completeness [%]	89.2	96.6	57.8
Redundancy	1.842	1.932	1.824
CC(1/2)	0.998	0.998	0.943

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	0.2 M Ammonium sulphate, 0.15 M Sodium chloride, 0.1 M Tris (pH 8.5), 25 % w/v PEG 3,350