7ZKU

Crystal structure of human STING in complex with 3',3'-c-(2'F,2'dAMP-2'dGMP)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-01-24
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9184
Spacegroup name	P 65 2 2
Unit cell lengths	93.158, 93.158, 204.062
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	15.940 - 1.700
R-factor	0.2229
Rwork	0.222
R-free	0.24450
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ksy
RMSD bond length	0.005
RMSD bond angle	0.736
Data reduction software	XDS (xdsapp 2.0)
Data scaling software	XDS (xdsapp 2.0)
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.20_4459)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	15.940	1.761
High resolution limit [Å]	1.700	1.700
Rmerge	0.143	4.412
Rmeas	0.146	4.509
Rpim	0.030	0.921
Number of reflections	58210	5703
<I/σ(I)>	16.01	0.78
Completeness [%]	99.8	99.95
Redundancy	22.8	23.3
CC(1/2)	0.999	0.307

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	0.2 M Lithium acetate, 20% (w/v) PEG 3350