5ELF

Cholera toxin El Tor B-pentamer in complex with A-pentasaccharide

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	2014-10-30
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.979
Spacegroup name	P 21 21 21
Unit cell lengths	63.626, 84.720, 195.680
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.920 - 1.550
R-factor	0.1811
Rwork	0.179
R-free	0.21956
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3chb
RMSD bond length	0.017
RMSD bond angle	1.902
Data reduction software	XDS (January 10, 2014)
Data scaling software	XDS (January 10, 2014)
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0135)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.920	1.640
High resolution limit [Å]	1.550	1.550
Number of reflections	153547
<I/σ(I)>	9.2	1.2
Completeness [%]	99.6	98.8
Redundancy	5.2	5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING 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. Microseeding.