8ORV

Crystal structure of monkeypox virus poxin in complex with the STING agonist MD1203

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-01-11
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9184
Spacegroup name	C 2 2 21
Unit cell lengths	54.128, 95.498, 93.489
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.740 - 1.650
R-factor	0.188
Rwork	0.186
R-free	0.22440
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.104
Data reduction software	XDS (xdsapp v3.1.9)
Data scaling software	XDS (xdsapp v3.1.9)
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.740	1.709
High resolution limit [Å]	1.650	1.650
Rmerge	0.131	2.704
Rmeas	0.136	2.824
Rpim	0.037	0.800
Number of reflections	29391	2841
<I/σ(I)>	14.98	0.92
Completeness [%]	99.5	97.76
Redundancy	12.9	11.9
CC(1/2)	0.999	0.508

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	40% (v/v) PEG 300; 0.1M phosphate-citrate, pH 4.2