8HOI

Crystal structure of Bcl-2 D103Y in complex with sonrotoclax

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL18U1
Synchrotron site	SSRF
Beamline	BL18U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-06-23
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0000
Spacegroup name	P 1 21 1
Unit cell lengths	73.367, 86.737, 73.395
Unit cell angles	90.00, 105.02, 90.00

Refinement procedure

Resolution	39.710 - 2.250
R-factor	0.2416
Rwork	0.236
R-free	0.26430
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5vau
Data reduction software	XDS
Phasing software	PHENIX
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.340	2.320
High resolution limit [Å]	2.250	2.250
Rmerge	0.136	0.714
Rmeas	0.147	0.771
Rpim	0.055	0.288
Total number of observations	281401
Number of reflections	40244	3751
<I/σ(I)>	9.8
Completeness [%]	95.4	96.4
Redundancy	7	6.9
CC(1/2)	0.996	0.823

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293.15	0.1 M Sodium Acetate pH 5.1, 3.6 M Sodium Formate, 0.1 M Lithium chloride