7UIB

Crystal structure of BoNT/E receptor binding domain in complex with SV2, VHH, and sialic acid

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	2020-03-08
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9792
Spacegroup name	C 2 2 21
Unit cell lengths	141.368, 172.178, 137.054
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	109.260 - 2.770
R-factor	0.23636
Rwork	0.235
R-free	0.26113
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ffz 5jlv 6glw
RMSD bond length	0.003
RMSD bond angle	0.814
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHENIX
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	137.050	2.870
High resolution limit [Å]	2.770	2.770
Number of reflections	42703	4447
<I/σ(I)>	14.6
Completeness [%]	99.8
Redundancy	6.2
CC(1/2)	0.993	0.900

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	0.1 M HEPES, pH 7.5, 0.2 M potassium sulfate, 20% PEG 3350, and 5% (v/v) PEG 400