3BX4

Crystal structure of the snake venom toxin aggretin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-2
Synchrotron site	ESRF
Beamline	ID14-2
Temperature [K]	100
Detector technology	CCD
Collection date	2003-02-26
Detector	ADSC QUANTUM 4
Wavelength(s)	0.933
Spacegroup name	P 21 21 2
Unit cell lengths	64.318, 91.305, 118.916
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	14.910 - 1.700
R-factor	0.20404
Rwork	0.202
R-free	0.23570
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1fvu
RMSD bond length	0.020
RMSD bond angle	1.876
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	14.910	1.744
High resolution limit [Å]	1.700	1.700
Number of reflections	77418
Completeness [%]	100.0	100

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5	293	2.4M ammonium sulphate, 25mM ammonium acetate, 2% isopropanol, pH 5.0, VAPOR DIFFUSION, SITTING DROP, temperature 293K