6XNP

Crystal Structure of Human STING CTD complex with SR-717

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL18U1
Synchrotron site	SSRF
Beamline	BL18U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-01-14
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9785
Spacegroup name	P 21 21 21
Unit cell lengths	33.487, 77.627, 135.378
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.040 - 1.770
R-factor	0.1625
Rwork	0.160
R-free	0.20240
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4emt
RMSD bond length	0.012
RMSD bond angle	1.765
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.830
High resolution limit [Å]	1.770	3.810	1.770
Rmerge	0.054	0.032	0.343
Rmeas	0.059	0.035	0.374
Rpim	0.023	0.014	0.147
Total number of observations	228421
Number of reflections	35421	3806	3475
<I/σ(I)>	7.7
Completeness [%]	100.0	100	100
Redundancy	6.4	6.1	6.4
CC(1/2)		0.999	0.925

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	BATCH MODE		296	PEG8000, calcium acetate, HEPES