8A2X

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-09-23
Detector	DECTRIS PILATUS 200K
Wavelength(s)	1.541870
Spacegroup name	P 41 21 2
Unit cell lengths	111.009, 111.009, 35.625
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.250 - 3.000
R-factor	0.2253
Rwork	0.222
R-free	0.29120
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ksy
RMSD bond length	0.003
RMSD bond angle	0.610
Data reduction software	XDS (xdsgui2)
Data scaling software	XDS (xdsgui2)
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.20_4459)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	39.250	3.108
High resolution limit [Å]	3.000	3.000
Rmerge	0.249	1.493
Rmeas	0.261	1.555
Rpim	0.075	0.429
Number of reflections	4778	443
<I/σ(I)>	9.86	2.34
Completeness [%]	99.2	98.23
Redundancy	11.6	12.5
CC(1/2)	0.992	0.690

Crystallization Conditions

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