7QPU

Botulinum neurotoxin A5 cell binding domain in complex with GM1b oligosaccharide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-03-02
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.9795
Spacegroup name	P 1 21 1
Unit cell lengths	44.165, 129.403, 78.054
Unit cell angles	90.00, 102.96, 90.00

Refinement procedure

Resolution	76.070 - 2.400
R-factor	0.2214
Rwork	0.219
R-free	0.26030
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6twp
RMSD bond length	0.003
RMSD bond angle	0.546
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (1.19.1_4122)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	129.400	2.490
High resolution limit [Å]	2.400	2.400
Rpim	0.126	0.746
Number of reflections	33451	22543
<I/σ(I)>	4.3
Completeness [%]	100.0
Redundancy	6.8
CC(1/2)	0.982	0.575

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.8	289.15	150 mM Li2SO4, 50 mM MgCl2 6H2O , 0.1 M HEPES pH 7.8, 4.7% w/v PEG 8K, 4.7% PEG 10K and 4.7% PEG 8K