8SFB

Crystal structure of the engineered SsoPox variant IVA4

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	2017-08-23
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.03321
Spacegroup name	C 2 2 21
Unit cell lengths	64.470, 74.880, 137.550
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	68.780 - 1.400
R-factor	0.19998
Rwork	0.199
R-free	0.22258
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	1.048
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0352)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	68.780	1.500
High resolution limit [Å]	1.400	1.400
Rmeas	0.033	0.544
Number of reflections	65450	11902
<I/σ(I)>	27.53
Completeness [%]	99.6
Redundancy	8.05
CC(1/2)	1.000	0.922

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)