6UWX

Cocrystal of BRD4(D1) with a ethyl carbamate thiazepane inhibitor

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	2019-04-01
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.979
Spacegroup name	P 21 21 21
Unit cell lengths	37.378, 44.337, 77.945
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.580 - 1.307
Rwork	0.174
R-free	0.19220
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3mxf
RMSD bond length	0.005
RMSD bond angle	0.855
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHENIX (1.15.2_3472)
Refinement software	PHENIX (1.15.2_3472)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	28.580	1.354
High resolution limit [Å]	1.307	1.307
Rmerge	0.033	0.118
Rmeas	0.037	0.134
Rpim	0.016	0.062
Number of reflections	31832	2684
<I/σ(I)>	29.42	9.85
Completeness [%]	92.8	84.86
Redundancy	4.8	4.5
CC(1/2)	0.999	0.984

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	295	0.1 M bis-tris propane, 20 % PEG 3350