8HOH

Crystal structure of Bcl-2 G101V in complex with sonrotoclax

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U1
Synchrotron site	SSRF
Beamline	BL17U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-03-25
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0000
Spacegroup name	P 21 21 21
Unit cell lengths	32.479, 48.036, 106.418
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.780 - 1.900
R-factor	0.2286
Rwork	0.227
R-free	0.25710
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5vau
RMSD bond length	0.007
RMSD bond angle	0.882
Data reduction software	XDS
Phasing software	PHENIX
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	53.210	53.210	1.940
High resolution limit [Å]	1.900	9.110	1.900
Rmerge	0.114	0.068	0.663
Rmeas	0.119	0.072	0.691
Rpim	0.034	0.024	0.193
Total number of observations	168729	1492	11206
Number of reflections	13776	164	873
<I/σ(I)>	14.7	25.1	3.7
Completeness [%]	99.7	98.9	99.9
Redundancy	12.2	9.1	12.8
CC(1/2)	0.998	0.998	0.945

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293.15	0.2 M Sodium acetate trihydrate, 0.1 M Tris hydrochloride pH 8.5, 30% PEG 4000