5ELD

Cholera toxin classical 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	2014-07-07
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.97625
Spacegroup name	P 21 21 21
Unit cell lengths	69.700, 69.806, 134.735
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.480 - 1.400
R-factor	0.17226
Rwork	0.171
R-free	0.19347
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3chb
RMSD bond length	0.015
RMSD bond angle	1.806
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]	48.500	1.480
High resolution limit [Å]	1.400	1.400
Rmerge	0.076	0.993
Number of reflections	129054
<I/σ(I)>	10.85	1.26
Completeness [%]	99.1	98.1
Redundancy	4.3	4.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.7	293	0.1 M MES-Imidazole, 25% PEG4000, 5% PGA-LM