6UVJ

Cocrystal of BRD4(D1) with a methyl 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	2019-07-08
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.979
Spacegroup name	P 21 21 21
Unit cell lengths	37.410, 44.310, 78.240
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.560 - 1.380
R-factor	0.1861
Rwork	0.185
R-free	0.19650
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3qzs
RMSD bond length	0.005
RMSD bond angle	0.848
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHENIX
Refinement software	PHENIX (1.15.2_3472)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	38.560	1.427
High resolution limit [Å]	1.378	1.378
Rmerge	0.055	0.299
Rmeas	0.061	0.338
Rpim	0.027	0.154
Number of reflections	27276	2626
<I/σ(I)>	19.51	5.28
Completeness [%]	98.9	96.51
Redundancy	4.8	4.4
CC(1/2)	0.994

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