6UVM

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

Experimental procedure

Experimental method	MAD
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	37.359, 44.240, 78.326
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.160 - 1.510
R-factor	0.1905
Rwork	0.188
R-free	0.21820
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3qzs
RMSD bond length	0.007
RMSD bond angle	1.004
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]	39.160	1.563
High resolution limit [Å]	1.509	1.509
Rmerge	0.049	0.329
Rmeas	0.054	0.367
Rpim	0.023	0.159
Number of reflections	20911	2056
<I/σ(I)>	25.22	5.95
Completeness [%]	98.8	98.75
Redundancy	5.1	4.9
CC(1/2)	0.999	0.886

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.8	295	0.1 M bis-tris propane, 20% ethylene glycol, and 20% PEG3350