4P2C

Complex of Shiga toxin 2e with a neutralizing single-domain antibody

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	2012-07-12
Detector	DECTRIS PILATUS 6M
Spacegroup name	P 21 21 2
Unit cell lengths	191.838, 88.192, 100.664
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.714 - 2.818
R-factor	0.1898
Rwork	0.186
R-free	0.25300
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.345
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: dev_1117))

Data quality characteristics

	Overall
Low resolution limit [Å]	44.100
High resolution limit [Å]	2.818
Number of reflections	42054
<I/σ(I)>	7.1
Completeness [%]	99.9
Redundancy	6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	7	293	0.5 ?L sitting drops and a complex-to-well solution (0.5 M succinic acid pH 7.0, 0.1M Bis-Tris propane pH 7.0) ratio of 1:1 (v/v).