4JCK

Galectin-3 carbohydrate recognition domain in complex with thioditaloside

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site	Australian Synchrotron
Beamline	MX2
Temperature [K]	100
Detector technology	CCD
Collection date	2011-06-22
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.95369
Spacegroup name	P 21 21 21
Unit cell lengths	35.780, 57.855, 62.650
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	22.510 - 1.150
R-factor	0.13918
Rwork	0.138
R-free	0.16737
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	1.264
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	AMoRE
Refinement software	REFMAC (5.7.0032)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.500	1.210
High resolution limit [Å]	1.150	1.150
Number of reflections	46696
Completeness [%]	99.4	98.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	293	Reservoir solution (100 mM MgCl2, 100 mM Tris-HCl pH 7.0, 31% w/v polyethylene glycol 6000 and 5 mM -mercaptoethanol) and a 4 L drop consisting of 2 L 70 mg mL-1 apo galectin-3 CRD protein in PBS and 2 L reservoir solution, supplemented with 100 mM TDT. , VAPOR DIFFUSION, HANGING DROP, temperature 293K