4LBK

Crystal structure of Human galectin-3 CRD K176L mutant in complex with LNnT

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX1
Synchrotron site	Australian Synchrotron
Beamline	MX1
Temperature [K]	100
Detector technology	CCD
Collection date	2012-09-24
Detector	ADSC QUANTUM 210r
Spacegroup name	P 21 21 21
Unit cell lengths	36.090, 57.600, 61.920
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.170 - 1.600
R-factor	0.156
Rwork	0.154
R-free	0.18900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2nmo
RMSD bond length	0.008
RMSD bond angle	1.367
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.20)
Phasing software	PHASER
Refinement software	REFMAC

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.174	1.690
High resolution limit [Å]	1.600	1.600
Rmerge		0.208
Number of reflections	17632
<I/σ(I)>	19.2	3.7
Completeness [%]	99.7	98.2
Redundancy	7	4.7

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, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K