4Z7P

X-ray structure of racemic ShK Q16K toxin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	100
Detector technology	CCD
Collection date	2009-03-15
Detector	ADSC QUANTUM 315
Wavelength(s)	1
Spacegroup name	H -3
Unit cell lengths	60.783, 60.783, 43.592
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	30.390 - 1.200
R-factor	0.2051
Rwork	0.204
R-free	0.22660
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	1.038
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	REFMAC (5.7.0032)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.240
High resolution limit [Å]	1.200	2.590	1.200
Rmerge	0.061	0.038	0.600
Total number of observations	98807
Number of reflections	18716
<I/σ(I)>	10
Completeness [%]	99.4	100	94.2
Redundancy	5.3	5.7	3.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		292	0.1 M sodium acetate pH 4.5, 2-2.5 M ammonium sulfate