4F83

Crystal structure of the receptor binding domain of botulinum neurotoxin mosaic serotype C/D with a tetraethylene glycol molecule bound on the Hcn sub-domain and a sulfate ion at the putative active site

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.1
Synchrotron site	ALS
Beamline	5.0.1
Temperature [K]	100
Detector technology	CCD
Collection date	2010-12-20
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.98
Spacegroup name	P 1 21 1
Unit cell lengths	40.532, 112.097, 50.168
Unit cell angles	90.00, 98.64, 90.00

Refinement procedure

Resolution	45.360 - 1.700
R-factor	0.16972
Rwork	0.169
R-free	0.19755
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.016
RMSD bond angle	1.271
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.5.0102)

Data quality characteristics

	Overall
Low resolution limit [Å]	50.000
High resolution limit [Å]	1.700
Number of reflections	46015
Completeness [%]	100.0

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	7.5	293	1.6 M Ammonium Sulfate, 2% PEG 400, 0.1 M Hepes, pH 7.5, VAPOR DIFFUSION, temperature 293K