7K84

Crystal structure of BoNT/E LC-HN domain in complex with VHH JLE-E5

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)	0.979180
Spacegroup name	P 1 2 1
Unit cell lengths	96.086, 49.877, 133.508
Unit cell angles	90.00, 101.04, 90.00

Refinement procedure

Resolution	70.420 - 2.500
R-factor	0.2271
Rwork	0.226
R-free	0.24110
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ffz
RMSD bond length	0.007
RMSD bond angle	0.798
Data reduction software	iMOSFLM
Data scaling software	Aimless
Phasing software	PHASER (dev_3908)
Refinement software	PHENIX (dev_3908)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	131.040	2.590
High resolution limit [Å]	2.500	2.500
Rpim	0.093	0.684
Number of reflections	43226	4288
<I/σ(I)>	6.3
Completeness [%]	96.3
Redundancy	2.8
CC(1/2)	0.993	0.661

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	0.15 M Ammonium sulfate, 14% PEG 4000, 0.1 M Hepes (pH 7.0)