7KVZ

Structure of hSTING in complex with novel carbocyclic pyrimidine CDN-2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-08-01
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.987
Spacegroup name	C 1 2 1
Unit cell lengths	89.441, 78.273, 35.934
Unit cell angles	90.00, 96.79, 90.00

Refinement procedure

Resolution	44.446 - 2.350
R-factor	0.1777
Rwork	0.175
R-free	0.23080
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ksy
RMSD bond length	0.004
RMSD bond angle	1.164
Data reduction software	HKL-2000
Data scaling software	Aimless (0.5.32)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0257)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	44.450	44.410	2.430
High resolution limit [Å]	2.350	9.100	2.350
Rmerge	0.072	0.039	0.563
Rmeas	0.086	0.047	0.666
Rpim	0.047	0.025	0.353
Total number of observations		584	3472
Number of reflections	9973	185	993
<I/σ(I)>	8.2	23.5	1.6
Completeness [%]	96.6	97.7	99.7
Redundancy	3.3	3.2	3.5
CC(1/2)	0.997	0.997	0.726

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	20.0% PEG 3350, 0.2M sodium formate