5ELC

Cholera toxin El Tor B-pentamer in complex with Lewis-y

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE MASSIF-1
Synchrotron site	ESRF
Beamline	MASSIF-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-10-22
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	0.965
Spacegroup name	P 1 21 1
Unit cell lengths	63.667, 80.916, 95.770
Unit cell angles	90.00, 96.07, 90.00

Refinement procedure

Resolution	47.620 - 1.500
R-factor	0.22332
Rwork	0.221
R-free	0.25956
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3chb
RMSD bond length	0.015
RMSD bond angle	1.956
Data reduction software	XDS (January 10, 2014)
Data scaling software	XDS (January 10, 2014)
Phasing software	MOLREP (11.2.08; 09.12.2013)
Refinement software	REFMAC (5.8.0135)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.620	1.590
High resolution limit [Å]	1.500	1.500
Rmerge	0.064	0.625
Number of reflections	146071
<I/σ(I)>	9.2	1.34
Completeness [%]	94.4	85.2
Redundancy	2.6	2.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	293	0.1 M Bicine-Tris, 12.5% PEG1000, 12.5% PEG3350, 12.5% MPD, 0.03 M calcium chloride, 0.03 M magnesium chloride