6UL6

Crystal Structure of BoNT/A-LCHn domain in complex with VNA ciA-D12/11/ciA-B5 and VHH ciA-H7

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-E
Synchrotron site	APS
Beamline	24-ID-E
Temperature [K]	100
Detector technology	CCD
Collection date	2015-11-06
Detector	ADSC QUANTUM 315
Wavelength(s)	0.97918
Spacegroup name	C 1 2 1
Unit cell lengths	141.288, 90.253, 144.771
Unit cell angles	90.00, 119.04, 90.00

Refinement procedure

Resolution	47.207 - 2.020
R-factor	0.183342226535
Rwork	0.183
R-free	0.19448
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3v0a
RMSD bond length	0.016
RMSD bond angle	1.446
Data reduction software	XDS
Data scaling software	Aimless (1.9_1692)
Phasing software	PHASER
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.210	2.050
High resolution limit [Å]	2.020	2.020
Rmerge	0.094	0.716
Rpim	0.090	0.678
Number of reflections	103999	5169
<I/σ(I)>	9.8
Completeness [%]	99.8
Redundancy	3.7
CC(1/2)	0.995	0.648

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.6	291	13 % PEG 20000, 0.1 M sodium cacodylate