5EXO

Crystal structure of Human galectin-3 CRD in complex with methyl 2-O-acetyl-3-O-(2H-chromene-3-yl-methyl)-a-D-galactopyranoside inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	MACSCIENCE
Temperature [K]	293
Detector technology	CCD
Collection date	2010-01-31
Detector	BRUKER SMART 6000
Wavelength(s)	1.54184
Spacegroup name	P 21 21 21
Unit cell lengths	36.796, 58.411, 63.928
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.120 - 1.502
R-factor	0.1586
Rwork	0.157
R-free	0.19280
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2nn8
RMSD bond length	0.012
RMSD bond angle	1.420
Data reduction software	SAINT
Data scaling software	SCALA (3.3.16)
Refinement software	REFMAC (5.5.0109)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	43.122	63.928	1.580
High resolution limit [Å]	1.502	4.750	1.500
Rmerge		0.047	0.257
Rmeas	0.057
Rpim	0.019	0.014	0.226
Total number of observations	113115	10164	3405
Number of reflections	21563
<I/σ(I)>	16.3	44.1	2.4
Completeness [%]	95.0	99.9	65.7
Redundancy	5.2	12.3	1.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	293	31% PEG 6000, 100MM MGCL2, 8MM BETA MERCEPTOETHANOL, 100MM TRIS HCL