Mass: 18.015 Da / Num. of mol.: 286 / Source method: isolated from a natural source / Formula: H2O
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Experimental details
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Experiment
Experiment
Method: X-RAY DIFFRACTION / Number of used crystals: 1
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Sample preparation
Crystal
Density Matthews: 2.11 Å3/Da / Density % sol: 41.71 %
Crystal grow
Temperature: 298 K / Method: vapor diffusion, hanging drop Details: 19 MG/ML GALECTIN-3C, 100MM NACL, 29 % W/V PEG 4000, 0.4 M NASCN, 18 MM BETA-MERCAPTOETHANOL,0.02 % NAN3, 10 MM PHOSHATE, 100 MM MGCL2, 100 MM TRIS/HCL PH 7.5, 2.5 MM LIGAND
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Data collection
Diffraction
Mean temperature: 100 K
Diffraction source
Source: SYNCHROTRON / Site: MAX II / Beamline: I911-2 / Wavelength: 1 Å
Detector
Type: MARRESEARCH / Detector: CCD / Date: Dec 19, 2014
Radiation
Monochromator: BENT SILICON CRYSTAL / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 1 Å / Relative weight: 1
Reflection
Resolution: 1.2→30 Å / Num. obs: 42181 / % possible obs: 99.6 % / Redundancy: 7.3 % / Rmerge(I) obs: 0.033 / Net I/σ(I): 29.7
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Processing
Software
Name
Version
Classification
REFMAC
5.7.0032
refinement
XDS
datareduction
XSCALE
datascaling
REFMAC
phasing
Refinement
Resolution: 1.2→27.73 Å / Cor.coef. Fo:Fc: 0.984 / Cor.coef. Fo:Fc free: 0.974 / SU B: 1.102 / SU ML: 0.023 / Cross valid method: THROUGHOUT / ESU R: 0.035 / ESU R Free: 0.037 / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.14624
2109
5 %
RANDOM
Rwork
0.11204
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obs
0.11376
40063
99.66 %
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Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å