4LFS

High resolution x-ray structure of racemic ShK toxin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-C
Synchrotron site	APS
Beamline	24-ID-C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2012-03-07
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.688
Spacegroup name	P 1 21/c 1
Unit cell lengths	30.912, 51.653, 21.065
Unit cell angles	90.00, 104.51, 90.00

Refinement procedure

Resolution	25.826 - 0.970
R-factor	0.1447
Rwork	0.144
R-free	0.15800
Structure solution method	AB INITIO PHASING
RMSD bond length	0.007
RMSD bond angle	1.416
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	SHELXS
Refinement software	PHENIX (dev_1313)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	0.990
High resolution limit [Å]	0.970	2.630	0.970
Rmerge	0.128	0.099	0.339
Number of reflections	35825
<I/σ(I)>	7
Completeness [%]	94.6	96.3	89.6
Redundancy	5.1	5.1	4.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	292	0.2 M Lithium sulfate monohydrate, 0.1 M Tris, pH 8.5, 25 % Polyethylene glycol 3,350, 20 mM NaCl , VAPOR DIFFUSION, HANGING DROP, temperature 292K