6UI1

Crystal structure of BoNT/A-LCHn domain in complex with VHH ciA-D12, ciA-B5, and ciA-H7

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL7-1
Synchrotron site	SSRL
Beamline	BL7-1
Temperature [K]	100
Detector technology	CCD
Collection date	2014-05-01
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.12709
Spacegroup name	C 1 2 1
Unit cell lengths	141.040, 89.360, 143.690
Unit cell angles	90.00, 118.93, 90.00

Refinement procedure

Resolution	37.164 - 2.200
R-factor	0.182987256077
Rwork	0.181
R-free	0.22860
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3v0a
RMSD bond length	0.008
RMSD bond angle	1.088
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	37.740	2.250
High resolution limit [Å]	2.200	2.200
Rmerge	0.049	0.208
Rmeas	0.069
Rpim	0.049	0.207
Number of reflections	75271	4576
<I/σ(I)>	10.2
Completeness [%]	95.0
Redundancy	2.6
CC(1/2)	0.997	0.965

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.4	291	11 % PEG 20,000 and 0.1 M sodium cacodylate