8E3W

BRD4-D1 in complex with BET inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site	Australian Synchrotron
Beamline	MX2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-02-20
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.953732
Spacegroup name	P 21 21 21
Unit cell lengths	37.517, 44.260, 78.149
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.070 - 1.470
R-factor	0.1633
Rwork	0.162
R-free	0.19240
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2oss
RMSD bond angle	0.911
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.260	1.490
High resolution limit [Å]	1.470	1.470
Rmerge	0.061	0.318
Rpim	0.027	0.140
Number of reflections	22968	1082
<I/σ(I)>	19.4	7
Completeness [%]	99.7
Redundancy	6.4
CC(1/2)	0.998	0.962

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	24.1% PEG 3350, 200 mM KCl