6VPA

Scabin (N110A) 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 MX300HE
Wavelength(s)	0.979
Spacegroup name	C 1 2 1
Unit cell lengths	88.370, 60.730, 37.910
Unit cell angles	90.00, 99.43, 90.00

Refinement procedure

Resolution	43.588 - 1.500
R-factor	0.1453
Rwork	0.144
R-free	0.17150
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]	43.590	1.554
High resolution limit [Å]	1.500	1.500
Rmerge	0.042	0.346
Rmeas	0.048	0.402
Rpim	0.023	0.199
Number of reflections	31488	2954
<I/σ(I)>	20.16	3.79
Completeness [%]	99.0	93
Redundancy	4.5	3.9
CC(1/2)	0.998	0.925

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	14% PEG400, 0.1 M MES, pH 6.5