8RVG

Structure of the binding domain of BoNT/A mutant Y1117V in complex with the GD1a ganglioside receptor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P13 (MX1)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-10-02
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.976
Spacegroup name	P 21 21 21
Unit cell lengths	73.531, 104.421, 112.889
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	55.010 - 1.900
R-factor	0.21956
Rwork	0.218
R-free	0.25971
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.462
Data reduction software	MOSFLM
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0135)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	55.010	1.940
High resolution limit [Å]	1.900	1.900
Rmerge	0.097	0.618
Rmeas		0.743
Rpim	0.064	0.407
Number of reflections	69000	4359
<I/σ(I)>	9.4	2.7
Completeness [%]	99.8	99.9
Redundancy	6	6.1
CC(1/2)	0.977	0.723

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	100mM Phosphate/Citrate pH 4.2 36% PEG300