4HHF

Crystal Structure of chemically synthesized scorpion alpha-toxin OD1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E+ SUPERBRIGHT
Temperature [K]	100
Detector technology	CCD
Collection date	2012-05-14
Detector	RIGAKU SATURN 944
Wavelength(s)	1.54
Spacegroup name	P 31 2 1
Unit cell lengths	48.727, 48.727, 63.245
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	35.100 - 1.800
R-factor	0.18593
Rwork	0.185
R-free	0.20192
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1sn1
RMSD bond length	0.027
RMSD bond angle	2.671
Data reduction software	CrystalClear
Data scaling software	CrystalClear
Phasing software	PHASER
Refinement software	REFMAC (5.6.0117)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	35.100	1.640
High resolution limit [Å]	1.580	1.580
Rmerge	0.039	0.325
Number of reflections	8431
<I/σ(I)>	22.1	1.5
Completeness [%]	97.2	95.6
Redundancy	3.21	1.54

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	277	1 uL 20 mg/mL lyophilized toxin in 2 mM hydrochloric acid + 1 uL reservoir (0.1 M Tris-HCl, pH 7.5, 2% v/v dioxane, 56-60% v/v MPD) against 500 uL reservoir (rod-shaped crystals appeared after 24 hours, grew to 0.5 x 0.1 x 0.1 mm), VAPOR DIFFUSION, HANGING DROP, temperature 277K