5NFA

Structure of Galectin-3 CRD in complex with compound 3

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SOLEIL BEAMLINE PROXIMA 1
Synchrotron site	SOLEIL
Beamline	PROXIMA 1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2012-04-27
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.980
Spacegroup name	P 21 21 21
Unit cell lengths	36.800, 58.150, 63.070
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.750 - 1.590
R-factor	0.14392
Rwork	0.143
R-free	0.16943
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3zsl
RMSD bond length	0.023
RMSD bond angle	2.299
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	REFMAC (5.8.0073)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.680
High resolution limit [Å]	1.590	1.590
Number of reflections	18804
<I/σ(I)>	28.3
Completeness [%]	99.2
Redundancy	6.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	277	100mM Tris HCl pH7.5; 30-34% PEG4000; 100mM MgCl2; 400mM NaSCN; 8mM beta-mercaptoethanol