8FY1

E3:PROTAC:target ternary complex structure (VCB/753b/BCL-2)

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]	108
Detector technology	CCD
Collection date	2020-11-29
Detector	ADSC QUANTUM 315
Wavelength(s)	0.979
Spacegroup name	P 1 21 1
Unit cell lengths	47.482, 94.593, 81.180
Unit cell angles	90.00, 97.45, 90.00

Refinement procedure

Resolution	80.500 - 2.560
R-factor	0.2156
Rwork	0.212
R-free	0.25000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6dc6
RMSD bond length	0.006
RMSD bond angle	0.768
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	94.600	2.680
High resolution limit [Å]	2.560	2.560
Number of reflections	22772	2722
<I/σ(I)>	12.2
Completeness [%]	99.1
Redundancy	6.9
CC(1/2)	0.990	0.800

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		291	0.1 M Tris-Cl pH 8.7, 18% PEG 8000, 0.2 M MgCl2 and 3% 1,6-Hexanediol