5IUQ

Galectin-3c in complex with Bisamido-thiogalactoside derivative 4

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	MAX II BEAMLINE I911-3
Synchrotron site	MAX II
Beamline	I911-3
Temperature [K]	100
Detector technology	CCD
Collection date	2013-06-30
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1.000
Spacegroup name	P 21 21 21
Unit cell lengths	36.064, 57.553, 62.202
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.776 - 1.121
R-factor	0.1544
Rwork	0.153
R-free	0.17150
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3zsj
RMSD bond length	0.025
RMSD bond angle	2.286
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	REFMAC
Refinement software	PHENIX (1.8.2_1309)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.000		1.200
High resolution limit [Å]	1.120	10.000	1.120
Rmerge	0.050	0.013	0.539
Number of reflections	50259
<I/σ(I)>	16.35	60.52	2.33
Completeness [%]	99.4	91.7	98
Redundancy	4.76
CC(1/2)	1.000

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.8	293	9 mg/ml Gal3C with a reservoir of 100 mM Tris-HCl pH 7.8, 300 mM NaSCN, 100 mM MgCl2, 32% [w/v] PEG6000, 20 mM 2-Mercaptoethanol) cocrystallised with lactose (10 mM). Lactose displaced by soaking with ligand.