6WGX

Cocrystal of BRD4(D1) with a selective inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-C
Synchrotron site	APS
Beamline	24-ID-C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-06-14
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.9791
Spacegroup name	P 21 21 21
Unit cell lengths	41.909, 59.198, 112.604
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	52.400 - 1.530
R-factor	0.1469
Rwork	0.145
R-free	0.18130
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	6uvj
RMSD bond length	0.010
RMSD bond angle	0.930
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHENIX
Refinement software	PHENIX (1.18_3845)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	52.400	1.585
High resolution limit [Å]	1.530	1.530
Rmerge	0.067	0.578
Number of reflections	42053	3449
<I/σ(I)>	12.34
Completeness [%]	92.8
Redundancy	4.7
CC(1/2)	0.998	0.628

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