3BTA

CRYSTAL STRUCTURE OF BOTULINUM NEUROTOXIN SEROTYPE A

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL7-1
Synchrotron site	SSRL
Beamline	BL7-1
Temperature [K]	293
Detector technology	IMAGE PLATE
Collection date	1997-08-15
Detector	MARRESEARCH
Spacegroup name	P 31 2 1
Unit cell lengths	170.120, 170.120, 161.000
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	20.000 - 3.300 *
R-factor	0.2 *
Rwork	0.220
R-free	0.27900 *
Structure solution method	MIR
RMSD bond length	0.008 *
RMSD bond angle	1.500 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	MLPHARE
Refinement software	CNS (0.3)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	3.400
High resolution limit [Å]	3.300	3.300
Rmerge	0.111 *	0.483 *
Total number of observations	172169 *
Number of reflections	40110
<I/σ(I)>	9	3
Completeness [%]	98.2	94.3
Redundancy	4	4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	7		pH 7.0

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir	magnesium acetate	150 (mM)
2	1	reservoir	PEG4000	11 (%)
3	1	reservoir	Tris-HCl	100 (mM)