5ELE

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID29
Synchrotron site	ESRF
Beamline	ID29
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-07-06
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.97625
Spacegroup name	P 21 21 21
Unit cell lengths	63.543, 82.973, 196.555
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.140 - 1.600
R-factor	0.18498
Rwork	0.183
R-free	0.22649
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3chb
RMSD bond length	0.014
RMSD bond angle	1.809
Data reduction software	XDS (November 3, 2014)
Data scaling software	XDS (November 3, 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]	49.140	1.690
High resolution limit [Å]	1.600	1.600
Rmerge	0.126	1.035
Number of reflections	136523
<I/σ(I)>	6.6	0.49
Completeness [%]	99.3	98.9
Redundancy	4.7	4.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	293	0.1 M Bicine-Tris, 9% PEG1000, 9% PEG3350, 9% MPD, 0.03 M calcium chloride, 0.03 M magnesium chloride