8P44

Crystal structure of monkeypox virus poxin in complex with the STING agonist MD1202D

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	2023-05-11
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9184
Spacegroup name	P 1 21 1
Unit cell lengths	54.212, 91.222, 93.098
Unit cell angles	90.00, 90.03, 90.00

Refinement procedure

Resolution	46.860 - 1.930
R-factor	0.2243
Rwork	0.222
R-free	0.26090
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.744
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]	46.860	1.999
High resolution limit [Å]	1.930	1.930
Rmerge	0.205	2.153
Rmeas	0.222	2.321
Rpim	0.083	0.862
Number of reflections	66736	6613
<I/σ(I)>	8.17	1
Completeness [%]	97.9	97.66
Redundancy	7	7.1
CC(1/2)	0.997	0.502

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	200 mM ammonium nitrate, 20% w/v PEG 3.350