6FK2

Galectin-3 carbohydrate recognition domain in complex with lactitol

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-05-04
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.8400
Spacegroup name	P 21 21 21
Unit cell lengths	37.295, 57.631, 62.604
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	32.040 - 1.010
R-factor	0.1338
Rwork	0.134
R-free	0.14090
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3aya
Data reduction software	xia2
Data scaling software	Aimless (0.5.31)
Phasing software	PHENIX
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	62.600	62.600	1.060
High resolution limit [Å]	1.010	3.190	1.010
Rmerge	0.044	0.037	0.459
Rmeas	0.048	0.040	0.525
Rpim	0.019	0.016	0.249
Total number of observations	429463
Number of reflections	71546	2478	9996
<I/σ(I)>	19.7
Completeness [%]	99.4	99.4	96.6
Redundancy	6	5.7	4.2
CC(1/2)	0.999	0.998	0.887

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	289	30% PEG 4K, 0.1M MgCl2, 5mM DTT, 0.4M NaSCN