8SFA

Crystal structure of the engineered SsoPox variant IIIC1

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	2017-11-03
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.033202
Spacegroup name	P 21 21 21
Unit cell lengths	90.230, 104.290, 153.750
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	68.236 - 2.320
R-factor	0.1927
Rwork	0.190
R-free	0.24190
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.894
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	REFMAC
Refinement software	PHENIX ((1.13_2998: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	68.236	2.420
High resolution limit [Å]	2.320	2.320
Rmeas	0.068	0.544
Number of reflections	62986	7364
<I/σ(I)>	19.78
Completeness [%]	99.2
Redundancy	8.05
CC(1/2)	0.999	0.978

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)