1UH1

Crystal structure of jacalin- GalNAc-beta(1-3)-Gal-alpha-O-Me complex

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU200
Temperature [K]	293
Detector technology	IMAGE PLATE
Detector	MARRESEARCH
Wavelength(s)	1.5418
Spacegroup name	P 65 2 2
Unit cell lengths	129.446, 129.446, 158.346
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	20.000 * - 2.800
R-factor	0.192
Rwork	0.192
R-free	0.23200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1jac
RMSD bond length	0.012
RMSD bond angle	26.700 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	CNS (1.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	2.900
High resolution limit [Å]	2.800	2.800
Rmerge	0.119	0.464
Total number of observations	81752 *
Number of reflections	19332	1860 *
Completeness [%]	97.4	97
Redundancy	4.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion *	7.3	293	PEG 4000, NaCl, sodium azide, Phosphate buffer, pH 7.3, VAPOR DIFFUSION, HANGING DROP, temperature 293K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	10 (mg/ml)
2	1	drop	phosphate	0.02 (M)	pH7.3
3	1	drop		0.1 (M)
4	1	drop	sodium azide	0.025 (%(w/v))
5	1	drop	PEG4000	8-10 (%)
6	1	reservoir	PEG4000	40 (%)