7REL

Crystal structure of the first bromodomain (BD1) of human BRD4 in complex with dual BRD4-JAK2 inhibitor MA9-060

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	2017-10-10
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0000
Spacegroup name	P 21 21 21
Unit cell lengths	38.100, 44.159, 78.888
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.440 - 1.550
R-factor	0.1643
Rwork	0.163
R-free	0.19080
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3mxf
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.19_4085)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	100.000	100.000	1.580
High resolution limit [Å]	1.550	4.210	1.550
Rmerge	0.074	0.042	0.238
Rmeas	0.082	0.046	0.290
Rpim	0.036	0.018	0.164
Total number of observations	77097
Number of reflections	19490	1110	894
<I/σ(I)>	17
Completeness [%]	97.2	99.4	88.8
Redundancy	4	5.9	2.6
CC(1/2)		0.998	0.898

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