7REM

Crystal structure of the first bromodomain (BD1) of human BRD4 in complex with dual BRD4-JAK2 inhibitor PN1-050

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	2017-09-20
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	38.140, 44.090, 78.470
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.300 - 1.800
R-factor	0.1804
Rwork	0.178
R-free	0.22640
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3mxf
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]	34.300	34.300	1.850
High resolution limit [Å]	1.800	8.050	1.800
Rmerge	0.035	0.026	0.252
Rmeas	0.039	0.029	0.302
Total number of observations	63999
Number of reflections	12769	169	935
<I/σ(I)>	27.2	46.04	4.17
Completeness [%]	99.6	96.6	99.9
Redundancy	5.012	5.544	3.195
CC(1/2)	0.999	0.999	0.949

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