1MD2

CHOLERA TOXIN B-PENTAMER WITH DECAVALENT LIGAND BMSC-0013

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-BM
Synchrotron site	APS
Beamline	19-BM
Temperature [K]	100
Detector technology	CCD
Collection date	2000-11-30
Detector	CUSTOM-MADE
Wavelength(s)	0.9789
Spacegroup name	C 1 2 1
Unit cell lengths	102.124, 66.176, 78.221
Unit cell angles	90.00, 106.33, 90.00

Refinement procedure

Resolution	25.000 - 1.450
Rwork	0.125
R-free	0.16400 *
Structure solution method	isomorphous to 3CHB
Starting model (for MR)	3chb
RMSD bond length	0.018 *
RMSD bond angle	0.035
Data reduction software	TRUNCATE
Data scaling software	CCP4 ((TRUNCATE))
Refinement software	REFMAC

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.450
High resolution limit [Å]	1.450 *	1.450 *
Rmerge	0.048 *	0.306 *
Number of reflections	81475 *	5338 *
<I/σ(I)>	18	1.4
Completeness [%]	92.0 *	54 *
Redundancy	3	1.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5		PEG 1000, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature rtK

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	5.0 (mg/ml)
2	1	drop	Tris-HCl	100 (mM)	pH7.5
3	1	drop	ligand 12	0.25 (mM)
4	1	reservoir		50 (mM)
5	1	reservoir	Tris-HCl	100 (mM)	pH7.5
6	1	reservoir	PEG1000	40 (%)