8SF2

Crystal structure of the engineered SsoPox variant IG7

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	2017-06-30
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.96802
Spacegroup name	C 2 2 21
Unit cell lengths	65.430, 74.660, 137.470
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.260 - 1.500
R-factor	0.15867
Rwork	0.157
R-free	0.18985
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	1.012
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]	49.260	1.600
High resolution limit [Å]	1.500	1.500
Number of reflections	53878	9360
<I/σ(I)>	26.7
Completeness [%]	99.4
Redundancy	5.63
CC(1/2)	1.000	0.977

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	292	25% (w/v) PEG 8000 and Tris-HCl buffer (pH 8.5)