5N0B

Crystal structure of the tetanus neurotoxin in complex with GD1a

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-07-01
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9282
Spacegroup name	C 1 2 1
Unit cell lengths	152.695, 136.840, 92.630
Unit cell angles	90.00, 90.07, 90.00

Refinement procedure

Resolution	68.500 - 2.600
R-factor	0.20505
Rwork	0.203
R-free	0.24723
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1z7h 1fv2
RMSD bond length	0.008
RMSD bond angle	1.170
Data reduction software	iMOSFLM
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	68.500	2.860
High resolution limit [Å]	2.600	2.600
Rmerge	0.134	0.937
Rpim	0.088	0.644
Number of reflections	58411	27187
<I/σ(I)>	10
Completeness [%]	99.8	99.9
Redundancy	6.3	6
CC(1/2)	0.996	0.307

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	20% v/v polyethylene glycol 3350, 0.1M Bis-Tris propane pH 6.5, 0.2M potassium thiocyanate