4ISR

Binding domain of Botulinum neurotoxin DC in complex with rat synaptotagmin II

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	CCD
Collection date	2011-11-26
Detector	RAYONIX MX-225
Wavelength(s)	0.95
Spacegroup name	P 1 21 1
Unit cell lengths	165.244, 57.781, 169.555
Unit cell angles	90.00, 118.49, 90.00

Refinement procedure

Resolution	47.730 - 2.590
R-factor	0.2204
Rwork	0.220
R-free	0.23470
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.898
Data scaling software	XSCALE
Phasing software	PHASER (2.3.0)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	47.733		2.740
High resolution limit [Å]	2.590	7.680	2.590
Rmerge	0.113	0.028	0.631
Number of reflections	88514	3563	14062
<I/σ(I)>	12.2	34.94	2.32
Completeness [%]	99.5	97.8	98.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	291	2.0 M NaSO4, 0.1 M Na-cacodylate, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 291K