6HJD

Cholera toxin classical B-pentamer in complex with Lewis-x

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-02-21
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.977021
Spacegroup name	P 21 21 21
Unit cell lengths	82.965, 108.291, 115.621
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	79.160 - 1.540
R-factor	0.19411
Rwork	0.193
R-free	0.22355
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5elb
RMSD bond length	0.015
RMSD bond angle	1.686
Data reduction software	xia2
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0230)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	82.970	1.570
High resolution limit [Å]	1.540	1.540
Rmeas	0.117	0.907
Number of reflections	153937	7547
<I/σ(I)>	8.9	1.7
Completeness [%]	99.9	99.5
Redundancy	6.5	6.4
CC(1/2)	0.984	0.535

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	293.15	0.1 M Bicine-Tris, 8% PEG1000, 8% PEG3350, 8% MPD, 0.03 M calcium chloride, 0.03 M magnesium chloride