7K7Y

Crystal structure of BoNT/E LC-HN domain in complex with VHH JLE-E9

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	PIXEL
Collection date	2017-11-03
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97919
Spacegroup name	P 21 21 21
Unit cell lengths	109.035, 208.650, 210.505
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	74.090 - 3.600
R-factor	0.2627
Rwork	0.261
R-free	0.28770
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ffz
RMSD bond length	0.002
RMSD bond angle	0.518
Data reduction software	iMOSFLM
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (v5.7)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	148.190	3.700
High resolution limit [Å]	3.600	3.600
Rpim	0.110	0.960
Number of reflections	55326	4534
<I/σ(I)>	6.6
Completeness [%]	98.4
Redundancy	3.8
CC(1/2)	0.997	0.309

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	12 % PEG 20K, 0.1 M sodium citrate pH 5.8