6ES1

Crystal structure of the binding domain from botulinum neurotoxin A2 bound to extracellular domain of human receptor SV2C

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	PIXEL
Collection date	2015-07-23
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.919908
Spacegroup name	P 21 21 2
Unit cell lengths	100.714, 122.108, 47.657
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.660 - 2.000
R-factor	0.18387
Rwork	0.181
R-free	0.22967
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4JRA chain C; 3BTA
RMSD bond length	0.015
RMSD bond angle	1.663
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.660	2.050
High resolution limit [Å]	2.000	2.000
Rmerge	0.242	1.237
Number of reflections	40692	2897
<I/σ(I)>	9.4	2.2
Completeness [%]	99.8	97.7
Redundancy	13.2	13.4
CC(1/2)	0.996	0.481

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	293	0.160 mM HcA2 (8.27 mg/mL), 0.160 mM SV2CL4 (2.24 mg/mL), 2 mM Sialylated Thomsen-Friedenreich carbohydrate antigen (Sialyl-T). Reservoir solution: 200 mM CaCl2, 100 mM MES pH 6.0, 20 % PEG 6000