Mass: 18.015 Da / Num. of mol.: 43 / 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: 1.8 Å3/Da / Density % sol: 31.81 %
Crystal grow
Temperature: 293 K / Method: vapor diffusion, sitting drop Details: 40% (v/v) PEG 300, 100 mM sodium carcodylate/HCl (pH 6.5), and 200 mM calcium acetate
Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.9794 Å / Relative weight: 1
Reflection
Resolution: 1.8→50 Å / Num. obs: 57616 / % possible obs: 99.5 % / Redundancy: 6 % / Net I/σ(I): 27.9
Reflection shell
Resolution: 1.8→1.83 Å
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Processing
Software
Name
Version
Classification
REFMAC
5.8.0232
refinement
HKL-2000
datareduction
HKL-2000
datascaling
MxDC
datacollection
Refinement
Resolution: 1.8→39.75 Å / Cor.coef. Fo:Fc: 0.958 / Cor.coef. Fo:Fc free: 0.932 / SU B: 3.019 / SU ML: 0.093 / Cross valid method: THROUGHOUT / ESU R: 0.152 / ESU R Free: 0.137 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.22594
487
5.1 %
RANDOM
Rwork
0.18753
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obs
0.18939
9045
99.5 %
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Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK