6Q0Q

Crystal structure of Human galectin-3 CRD in complex with Methyl 3-O-(1-{3-O-[1-(b-D-galactopyranosyl)-1,2,3-triazol-4-yl]-methyl-b-D-galactopyranosyl}-1,2,3-triazol-4-yl)-methyl-b-D-galactopyranoside

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX1
Synchrotron site	Australian Synchrotron
Beamline	MX1
Temperature [K]	100
Detector technology	CCD
Collection date	2017-03-09
Detector	ADSC QUANTUM 210
Wavelength(s)	0.9737
Spacegroup name	P 21 21 21
Unit cell lengths	35.950, 57.860, 62.340
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.409 - 1.986
R-factor	0.180851432212
Rwork	0.179
R-free	0.21748
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.057
Data reduction software	MOSFLM
Data scaling software	SCALA
Refinement software	PHENIX (1.10.1_2155)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.410	2.060
High resolution limit [Å]	1.900	1.990
Rmerge	0.029	0.053
Number of reflections	9367	9367
<I/σ(I)>	49.6
Completeness [%]	99.9
Redundancy	7.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	297	31% PEG 3100, 100 mM tris-HCl pH 7.5, 100 mM MgCl2, 8 mM 2-Mercaptoethanol