8EAD

Crystal structure of the first bromodomain (BD1) of human BRD4 in complex with dual BRD4-JAK2 inhibitor MA9-177

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	CCD
Collection date	2018-07-17
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	37.953, 44.416, 78.646
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.440 - 1.650
R-factor	0.1532
Rwork	0.151
R-free	0.19480
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7rel
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]	30.000	30.000	1.680
High resolution limit [Å]	1.650	4.470	1.650
Rmerge	0.067	0.045	0.163
Rmeas	0.076	0.051	0.206
Rpim	0.035	0.023	0.123
Total number of observations	59382
Number of reflections	16124	942	707
<I/σ(I)>	26.7
Completeness [%]	96.7	100	88.3
Redundancy	3.7	4.7	2.4
CC(1/2)		0.994	0.935

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