6VVF

Scabin (Y129H) 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	PIXEL
Collection date	2019-02-15
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.979
Spacegroup name	C 1 2 1
Unit cell lengths	88.550, 60.230, 37.920
Unit cell angles	90.00, 99.38, 90.00

Refinement procedure

Resolution	28.620 - 1.750
R-factor	0.1725
Rwork	0.171
R-free	0.20640
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]	28.620	1.813
High resolution limit [Å]	1.750	1.750
Rmerge	0.041	0.706
Rmeas	0.048	0.829
Rpim	0.025	0.430
Number of reflections	19873	1976
<I/σ(I)>	18.48	2.14
Completeness [%]	99.7	99.14
Redundancy	3.8	2.14
CC(1/2)	0.999	0.821

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