8BEB

Ternary complex between VCB, BRD4-BD1 and PROTAC 49

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X10SA
Synchrotron site	SLS
Beamline	X10SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-04-21
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97626
Spacegroup name	P 31 2 1
Unit cell lengths	79.754, 79.754, 184.930
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	64.700 - 3.180
R-factor	0.2207
Rwork	0.218
R-free	0.27390
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5nw1 3mxf
RMSD bond length	0.006
RMSD bond angle	1.557
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0352)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	64.700	3.346
High resolution limit [Å]	3.180	3.180
Rmerge	0.353	2.206
Rmeas	0.363	2.261
Rpim	0.084	0.492
Number of reflections	9832	493
<I/σ(I)>	9.4
Completeness [%]	85.4	41.2
Redundancy	18.3	20.9
CC(1/2)	0.995	0.512

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	1.8M ammonium sulfate, 4% (w/v) glycerol, 0.1M bis-Tris pH5.5