3NF3

Crystal structure of BoNT/A LC with JTH-NB-7239 peptide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL11-1
Synchrotron site	SSRL
Beamline	BL11-1
Temperature [K]	298
Detector technology	IMAGE PLATE
Collection date	2009-09-06
Detector	MAR scanner 345 mm plate
Spacegroup name	P 21 21 2
Unit cell lengths	56.100, 189.600, 41.510
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.020 - 2.400
R-factor	0.185
Rwork	0.183
R-free	0.23100
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3dse
RMSD bond length	0.004
RMSD bond angle	0.802
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.6_289))

Data quality characteristics

	Overall
Low resolution limit [Å]	45.000
High resolution limit [Å]	2.400
Number of reflections	16177
Completeness [%]	88.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		7.4	293	14% PEG MME 2000, 10mM NiCl2, 100mM HEPES pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K