6Q17

Crystal structure of Human galectin-3 CRD in complex with Methyl 3-O-[1-(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)	0.9537
Spacegroup name	P 21 21 21
Unit cell lengths	35.740, 57.820, 62.590
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.471 - 1.980
R-factor	0.166373910052
Rwork	0.164
R-free	0.20532
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.977
Data reduction software	iMOSFLM
Data scaling software	SCALA
Refinement software	PHENIX (1.10.1_2155)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.480	2.060
High resolution limit [Å]	1.980	1.990
Rmerge	0.067	0.110
Number of reflections	9412	906
<I/σ(I)>	27
Completeness [%]	100.0
Redundancy	11.5

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