7M16

Triazole-based BET family bromodomain inhibitor bound to BRD4(D1)

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]	80
Detector technology	PIXEL
Collection date	2018-04-16
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.979
Spacegroup name	P 21 21 21
Unit cell lengths	32.551, 47.398, 79.816
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.530 - 1.420
R-factor	0.1944
Rwork	0.193
R-free	0.21460
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3mxf
RMSD bond length	0.005
RMSD bond angle	0.897
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.15.2_3472)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.530	1.469
High resolution limit [Å]	1.418	1.418
Rmerge	0.071	0.463
Rmeas	0.080
Number of reflections	23920	2279
<I/σ(I)>	19.55
Completeness [%]	98.6
Redundancy	4.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	0.2 M sodium nitrate, 20% (v/v) PEG 3350 and 10% ethylene glycol