5ODY

Galectin-3C in complex with dithiogalactoside derivative

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P13 (MX1)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-10-03
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.8856
Spacegroup name	P 21 21 21
Unit cell lengths	34.246, 57.443, 60.594
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.810 - 1.149
R-factor	0.1357
Rwork	0.134
R-free	0.16140
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	3zsl
RMSD bond length	0.012
RMSD bond angle	1.256
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHENIX
Refinement software	PHENIX ((dev_2747: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.810	1.190
High resolution limit [Å]	1.149	1.149
Rmerge	0.071	0.934
Rpim	0.029	0.423
Number of reflections	42774	3911
<I/σ(I)>	13.16	1.49
Completeness [%]	98.7	91.85
Redundancy	6.5	5.3
CC(1/2)	0.999	0.583

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	298	30% PEG 4000, 0.1 M Tris/HCl pH 7.5, 0.1 M MgCl2, 0.4 M NaSCN, 7.9 mM beta-mercaptoethanol