6APY

Scabin (W128Y) 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	2016-12-12
Detector	RAYONIX MX-300
Wavelength(s)	0.979
Spacegroup name	C 1 2 1
Unit cell lengths	88.420, 60.750, 37.870
Unit cell angles	90.00, 99.61, 90.00

Refinement procedure

Resolution	37.340 - 1.500
Rwork	0.150
R-free	0.17920
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5daz
RMSD bond length	0.008
RMSD bond angle	0.912
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	37.340	37.340	1.550
High resolution limit [Å]	1.500	3.230	1.500
Rmerge	0.043	0.031	0.662
Rpim	0.024	0.017	0.373
Number of reflections	31670	3226	3152
<I/σ(I)>	17.81	48.3	2.2
Completeness [%]	99.8	99.7	99.9
Redundancy	4.2	4.2	4.1
CC(1/2)	0.999	0.999	0.767

Crystallization Conditions

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