8STH

human STING with diABZI agonist 15

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CLSI BEAMLINE 08ID-1
Synchrotron site	CLSI
Beamline	08ID-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-09-22
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9795
Spacegroup name	P 41 21 2
Unit cell lengths	112.550, 112.550, 36.195
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	79.580 - 1.970
R-factor	0.20885
Rwork	0.204
R-free	0.24652
Structure solution method	MIR
RMSD bond length	0.014
RMSD bond angle	1.640
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0155)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	79.580	79.580	2.220
High resolution limit [Å]	1.970	13.030	1.970
Rmerge	0.059	0.027	0.445
Rmeas	0.067	0.033	0.505
Number of reflections	16735	73	4960
<I/σ(I)>	14.66
Completeness [%]	98.3
Redundancy	4.3
CC(1/2)	0.999	0.998	0.906

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	PEG 3350; ammonium tartrate