8BDS

Ternary complex between VCB, BRD4-BD1 and PROTAC 48

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	2022-03-18
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0000
Spacegroup name	P 31 2 1
Unit cell lengths	79.031, 79.031, 204.206
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	68.440 - 1.720
R-factor	0.1692
Rwork	0.168
R-free	0.19730
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5nw1 3mxf
RMSD bond length	0.014
RMSD bond angle	1.824
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	68.443	1.871
High resolution limit [Å]	1.718	1.718
Rmerge	0.076	1.399
Rmeas	0.081	1.481
Rpim	0.026	0.483
Total number of observations	593475
Number of reflections	63052	3152
<I/σ(I)>	15.2
Completeness [%]	95.9	69.1
Redundancy	9.4	9.3
CC(1/2)	0.999	0.621

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	1.4M Ammonium Sulfate, 4% (w/v) glycerol, 0.1M HEPES pH 7.5