6F83

Crystal Structure of Human Galectin-1 in Complex With Thienyl-1,2, 3-triazolyl Thiodigalactoside Inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	MACSCIENCE
Temperature [K]	293
Detector technology	CCD
Collection date	2009-07-30
Detector	BRUKER SMART 6000
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	44.447, 58.689, 112.353
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	56.180 - 2.200
R-factor	0.1735
Rwork	0.171
R-free	0.22380
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	3oyw
RMSD bond length	0.009
RMSD bond angle	1.867
Data reduction software	PROTEUM PLUS
Data scaling software	SCALA (3.3.20)
Phasing software	REFMAC
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	56.180	52.019	2.320
High resolution limit [Å]	2.199	6.950	2.200
Rmerge		0.022	0.442
Rmeas	0.078	0.026	0.584
Rpim	0.043	0.015	0.379
Number of reflections	14295	533	1379
<I/σ(I)>	12	22.9	1.8
Completeness [%]	92.0	95.3	63
Redundancy	2.9	3	1.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.2	293	4-8 microlitre drops consisting of equal volumes of protein solution (20 mM sodium potassium phosphate buffer, pH 7.0, and protein at concentration of 10 mg/mL) and reservoir solution (0.2 M ammonium sulphate, 25% w/v polyethylene glycol 4000, 0.1M sodium acetate trihydrate, pH 6.2), VAPOR DIFFUSION, HANGING DROP, temperature 293K