6DXG

amidobenzimidazole (ABZI) STING agonists

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2015-03-16
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.97872
Spacegroup name	C 2 2 21
Unit cell lengths	81.607, 92.221, 72.735
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.767 - 1.905
R-factor	0.1946
Rwork	0.193
R-free	0.23470
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4emu
RMSD bond length	0.008
RMSD bond angle	0.909
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.930
High resolution limit [Å]	1.900	5.160	1.900
Rmerge	0.059	0.024	0.767
Rmeas	0.063	0.026	0.832
Rpim	0.022	0.010	0.315
Total number of observations	166478
Number of reflections	21273	1157	864
<I/σ(I)>	14.4
Completeness [%]	97.6	97.4	80.7
Redundancy	7.8	7.3	6
CC(1/2)		0.999	0.848

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	298	13-15% PEG8000, 0.07M cacodylate, pH 6.8, 0.8M calcium acetate, and 20% glycerol