1LLR

CHOLERA TOXIN B-PENTAMER WITH LIGAND BMSC-0012

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2001-03-11
Detector	CUSTOM-MADE
Spacegroup name	C 1 2 1
Unit cell lengths	102.391, 65.964, 78.146
Unit cell angles	90.00, 105.97, 90.00

Refinement procedure

Resolution	27.000 - 1.460
R-factor	0.14869
Rwork	0.149
R-free	0.19100 *
RMSD bond length	0.019 *
RMSD bond angle	0.039 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Refinement software	REFMAC (4.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.510
High resolution limit [Å]	1.460	1.460
Rmerge	0.081	0.475
Number of reflections	84902	7083 *
<I/σ(I)>	12.6	2
Completeness [%]	97.0 *	82 *
Redundancy	4.0 *

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5		PEG 300, NACL, MGCL2, TRIS HCL, pH 7.50, VAPOR DIFFUSION, SITTING DROP

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	7	0.17 (mM)
4	1	reservoir		50 (mM)
5	1	reservoir	Tris-HCl	100 (mM)	pH7.5
6	1	reservoir	PEG300	42 (%)