6DXL

Linked amidobenzimidazole STING agonist

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2014-11-19
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.97872
Spacegroup name	P 1 21 1
Unit cell lengths	60.140, 73.034, 60.275
Unit cell angles	90.00, 96.08, 90.00

Refinement procedure

Resolution	40.255 - 2.450
R-factor	0.2508
Rwork	0.249
R-free	0.28400
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.694
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	2.540
High resolution limit [Å]	2.450	5.280	2.450
Rmerge	0.081	0.038	0.891
Rmeas	0.095	0.045	1.061
Rpim	0.050	0.023	0.567
Total number of observations	65567
Number of reflections	18949	1989	1594
<I/σ(I)>	8.4
Completeness [%]	97.1	99.3	81.3
Redundancy	3.5	3.4	3.2
CC(1/2)		0.998	0.652

Crystallization Conditions

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