8HTS

Crystal structure of Bcl2 in complex with S-10r

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U
Synchrotron site	SSRF
Beamline	BL17U
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-10-02
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0000
Spacegroup name	P 21 21 21
Unit cell lengths	46.304, 55.151, 61.488
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.060 - 1.250
R-factor	0.1685
Rwork	0.167
R-free	0.18950
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5vau
RMSD bond length	0.006
RMSD bond angle	0.972
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHENIX
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.300	1.270
High resolution limit [Å]	1.250	1.250
Rmerge	0.056	0.514
Rmeas	0.058	0.588
Rpim	0.017	0.275
Total number of observations	489989	5887
Number of reflections	43247	1507
<I/σ(I)>	21.8	2.4
Completeness [%]	97.8
Redundancy	11.3	3.9
CC(1/2)	0.999	0.829

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.2 M sodium chloride, 0.1 M bis-tris pH 5.5, 25% PEG 3350