6QNS

Crystal structure of the binding domain of Botulinum Neurotoxin type B mutant I1248W/V1249W in complex with human synaptotagmin 1 and GD1a receptors

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	2018-07-08
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.979
Spacegroup name	P 21 21 21
Unit cell lengths	50.344, 78.491, 149.103
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	74.550 - 2.400
R-factor	0.20098
Rwork	0.199
R-free	0.22872
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4kbb
RMSD bond length	0.008
RMSD bond angle	1.543
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	74.600	2.460
High resolution limit [Å]	2.400	2.400
Rmerge	0.117	1.469
Rmeas	0.129	1.620
Rpim	0.054	0.676
Number of reflections	23939	1728
<I/σ(I)>	9.9	1.2
Completeness [%]	100.0	100
Redundancy	10.4	10.5
CC(1/2)	0.998	0.907

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		294.15	20% v/v PEG6000, 0.1 M MES pH 6.0, 0.2 M sodium chloride