5TLB

Scabin toxin from Streptomyces scabies in complex with NADH

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	2016-02-11
Detector	RAYONIX MX-300
Wavelength(s)	0.979
Spacegroup name	C 1 2 1
Unit cell lengths	86.040, 62.260, 38.080
Unit cell angles	90.00, 100.30, 90.00

Refinement procedure

Resolution	42.340 - 1.700
Rwork	0.159
R-free	0.19610
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5daz
RMSD bond length	0.006
RMSD bond angle	0.833
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]	42.340	42.340	1.760
High resolution limit [Å]	1.700	3.660	1.700
Rmerge	0.052	0.027	0.765
Rpim	0.031	0.016	0.461
Number of reflections	21771	2233	2158
<I/σ(I)>	15.4	41.7	1.8
Completeness [%]	99.7	99.6	99.8
Redundancy	3.8	3.8	3.7
CC(1/2)	0.999	0.998	0.716

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