Mass: 18.015 Da / Num. of mol.: 248 / 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
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Sample preparation
Crystal
Density Matthews: 3.12 Å3/Da / Density % sol: 60.52 %
Crystal grow
Temperature: 277 K / Method: vapor diffusion, sitting drop Details: Crystals formed in 0.1M Tris pH 7.5, 0.3M sodium acetate, 15% w/v PEG 4K were flash-cooled in liquid nitrogen by supplementing the mother liquor with 10% PEG 200.
Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.987 Å / Relative weight: 1
Reflection
Resolution: 1.392→31.16 Å / Num. all: 50241 / Num. obs: 50241 / % possible obs: 99.78 % / Redundancy: 6.7 % / Rmerge(I) obs: 0.048 / Net I/σ(I): 19.4
Reflection shell
Resolution: 1.392→1.428 Å / Redundancy: 3.9 % / Rmerge(I) obs: 0.566 / Mean I/σ(I) obs: 3 / % possible all: 96.4
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Processing
Software
Name
Version
Classification
REFMAC
5.8.0049
refinement
XDS
datareduction
XDS
datascaling
MLPHARE
phasing
Refinement
Resolution: 1.392→31.16 Å / Cor.coef. Fo:Fc: 0.972 / Cor.coef. Fo:Fc free: 0.961 / SU B: 1.234 / SU ML: 0.023 / Cross valid method: THROUGHOUT / ESU R: 0.043 / ESU R Free: 0.044 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN USED IF PRESENT IN THE INPUT
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.16929
2688
5.1 %
RANDOM
Rwork
0.1355
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obs
0.13721
50241
99.78 %
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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