7QPT

Botulinum neurotoxin A4 cell binding domain in complex with GD1a 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	2021-07-30
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.9795
Spacegroup name	P 61
Unit cell lengths	94.677, 94.677, 181.209
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	81.990 - 2.300
R-factor	0.205
Rwork	0.203
R-free	0.24750
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6f0p
RMSD bond length	0.003
RMSD bond angle	0.656
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]	90.600	2.380
High resolution limit [Å]	2.300	2.300
Rpim	0.043	0.366
Number of reflections	40672	3862
<I/σ(I)>	12.1
Completeness [%]	99.7	97.5
Redundancy	39.2
CC(1/2)	0.998	0.644

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.2	289.15	0.2 M NaAcO 3H2O, 20% w/v PEG 3350