Mass: 194.226 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: C8H18O5 / Comment: precipitant*YM
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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: 3.55 Å3/Da / Density % sol: 65.39 % / Mosaicity: 0.53 °
Crystal grow
Temperature: 293 K / Method: counter diffusion in crystal harp capillary / pH: 5.5 Details: 20% PEG 3350, 100mM Citrate, pH 5.5, counter diffusion in Crystal Harp capillary, temperature 293K
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Data collection
Diffraction
Mean temperature: 100 K
Diffraction source
Source: SYNCHROTRON / Site: Australian Synchrotron / Beamline: MX2 / Wavelength: 0.95369 Å
Resolution: 2.8→145.61 Å / Cor.coef. Fo:Fc: 0.926 / Cor.coef. Fo:Fc free: 0.892 / WRfactor Rfree: 0.2246 / WRfactor Rwork: 0.1894 / Occupancy max: 1 / Occupancy min: 1 / FOM work R set: 0.8425 / SU B: 22.691 / SU ML: 0.235 / SU R Cruickshank DPI: 0.596 / SU Rfree: 0.3147 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R Free: 0.315 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN USED IF PRESENT IN THE INPUT
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.247
2180
5 %
RANDOM
Rwork
0.2093
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all
0.2112
43273
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obs
0.2112
43273
99.94 %
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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