7MLR

X-ray crystal structure of human BRD4(D1) in complex with 2-(4-{5-[6-(3,5-dimethylphenoxy)pyridin-2-yl]-4-methyl-1H-1,2,3-triazol-1- yl}piperidin-1-yl)-N,N-dimethylethan-1-amine (DW34)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-E
Synchrotron site	APS
Beamline	24-ID-E
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-12-03
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.979
Spacegroup name	P 21 21 21
Unit cell lengths	37.098, 44.336, 78.936
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.660 - 1.200
R-factor	0.137
Rwork	0.136
R-free	0.16430
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	6wgx
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	PHENIX
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	44.340	44.340	1.220
High resolution limit [Å]	1.200	6.570	1.200
Rmerge	0.054	0.045	0.555
Rmeas	0.062	0.053	0.674
Rpim	0.030	0.027	0.375
Total number of observations		1006	5459
Number of reflections	77580	283	1837
<I/σ(I)>	12.5	26.2	1.6
Completeness [%]	97.9	93.8	93.1
Redundancy	3.7	3.6	3
CC(1/2)	0.997	0.994	0.680

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		295	NaI, pH 8.5, Bis-Tris propane, 20% (v/v) PEG 3350, ethylene glycol