8SFC

Crystal structure of the engineered SsoPox variant IVA4 in alternate state

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-B
Synchrotron site	APS
Beamline	23-ID-B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-07-25
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.774901
Spacegroup name	C 2 2 21
Unit cell lengths	64.090, 74.950, 137.110
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.480 - 1.400
R-factor	0.2055
Rwork	0.205
R-free	0.22590
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.871
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	REFMAC
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	68.560	1.500
High resolution limit [Å]	1.400	1.400
Rmerge		0.682
Rmeas	0.044
Number of reflections	124395	23305
<I/σ(I)>	15.22
Completeness [%]	98.9
Redundancy	3.36
CC(1/2)	0.999	0.830

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	25% (w/v) PEG 8000 and Tris-HCl buffer (pH 8.5)