6FE4

Crystal structure of the complex between Shiga toxin Stx2 B subunit and neutralising Nb113

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I24
Synchrotron site	Diamond
Beamline	I24
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-04-27
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.9686
Spacegroup name	P 65
Unit cell lengths	186.490, 186.490, 75.500
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	47.470 - 3.000
R-factor	0.171
Rwork	0.169
R-free	0.20700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2ga4
RMSD bond length	0.010
RMSD bond angle	1.200
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	BUSTER (2.10.3)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	47.470	47.470	3.080
High resolution limit [Å]	3.000	13.410	3.000
Rmerge	0.156	0.070	2.141
Rmeas	0.168	0.076	2.613
Total number of observations	224157
Number of reflections	30120	360	2076
<I/σ(I)>	9.31	28.67	0.52
Completeness [%]	99.5	97.6	94.7
Redundancy	7.442	7.286	2.878
CC(1/2)	0.995	0.993	0.122

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.6	293.15	15% PEG 4000, 100 mM sodium citrate pH 5.6, 200 mM ammonium sulphate