6HSV

Engineered higher-order assembly of Cholera Toxin B subunits via the addition of C-terminal parallel coiled-coiled domains

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I24
Synchrotron site	Diamond
Beamline	I24
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-05-24
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.96862
Spacegroup name	P 63
Unit cell lengths	179.160, 179.160, 192.020
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	37.280 - 2.450
R-factor	0.19639
Rwork	0.195
R-free	0.21378
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3chb
RMSD bond length	0.014
RMSD bond angle	1.794
Data reduction software	xia2
Data scaling software	Aimless (0.2.17)
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0232)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	37.280	2.510
High resolution limit [Å]	2.450	2.450
Rmerge	0.092	0.698
Rmeas	0.097	0.744
Rpim	0.030	0.346
Number of reflections	127892	9402
<I/σ(I)>	19	3.2
Completeness [%]	100.0	100
Redundancy	10.2	8.4
CC(1/2)	0.999	0.864

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	293	Hampton Crystal Screen 2 condition #43: 0.2 M Ammonium Phosphate monobasic, 0.1 M Tris (pH 8.5), 50% v/v (+/-)-2-Methyl-2,4-pentanediol.