8SFK

Crystal structure of the engineered SsoPox variant IVE2

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	66.060, 74.670, 137.400
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.477 - 1.400
R-factor	0.1371
Rwork	0.135
R-free	0.16930
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.869
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	PHENIX ((1.13_2998: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.477	1.500
High resolution limit [Å]	1.400	1.400
Rmeas	0.063	0.633
Number of reflections	67061	12397
<I/σ(I)>	19.91
Completeness [%]	100.0
Redundancy	4.34
CC(1/2)	1.000	0.917

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)