5E89

Crystal structure of Human galectin-3 CRD in complex with 3-fluophenyl-1,2,3-triazolyl thiodigalactoside inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	BRUKER AXS MICROSTAR
Temperature [K]	293
Detector technology	CCD
Collection date	2009-05-11
Detector	BRUKER SMART 6000
Wavelength(s)	1.54184
Spacegroup name	P 21 21 21
Unit cell lengths	37.045, 58.298, 63.728
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.010 - 1.500
R-factor	0.1692
Rwork	0.168
R-free	0.18960
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2nn8
RMSD bond length	0.008
RMSD bond angle	1.333
Data reduction software	SAINT
Data scaling software	SCALA (3.3.16)
Phasing software	REFMAC (5.8.0049)
Refinement software	REFMAC (5.8.0049)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	43.015	58.298	1.580
High resolution limit [Å]	1.497	4.740	1.500
Rmerge		0.034	0.367
Rmeas	0.050
Rpim	0.017	0.010	0.308
Total number of observations	115525	10500	3696
Number of reflections	21173
<I/σ(I)>	18.2	54.4	2.1
Completeness [%]	92.4	99.9	56.5
Redundancy	5.5	12.6	2

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