6VUV

Scabin (S117A) toxin from Streptomyces scabies

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CLSI BEAMLINE 08ID-1
Synchrotron site	CLSI
Beamline	08ID-1
Temperature [K]	100
Detector technology	CCD
Collection date	2016-12-13
Detector	RAYONIX MX-300
Wavelength(s)	0.979
Spacegroup name	C 1 2 1
Unit cell lengths	88.450, 60.850, 37.950
Unit cell angles	90.00, 99.60, 90.00

Refinement procedure

Resolution	43.606 - 1.550
R-factor	0.1801
Rwork	0.179
R-free	0.21010
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5daz
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.14_3260)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	43.610	1.605
High resolution limit [Å]	1.550	1.550
Rmerge	0.042	0.921
Rmeas	0.048
Rpim	0.023	0.516
Number of reflections	28826	2860
<I/σ(I)>	17.72	1.64
Completeness [%]	99.7	99.62
Redundancy	4.2	4.1
CC(1/2)	0.999	0.692

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	294	100 mM potassium chloride, 50 mM sodium cacodylate trihydrate, pH 6.0, 16% PEG1000, 0.5 mM spermine