Mass: 18.015 Da / Num. of mol.: 464 / Source method: isolated from a natural source / Formula: H2O
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Details
Nonpolymer details
2,5-DIHYDROXYBENZENE (DBX): DBX LIGAND HAS BEEN USED TO DESCRIBE AN HYDROQUINONE, THE LATTER BEING ...2,5-DIHYDROXYBENZENE (DBX): DBX LIGAND HAS BEEN USED TO DESCRIBE AN HYDROQUINONE, THE LATTER BEING THE ACTUAL LIGAND FOUND IN THE CRYSTAL STRUCTURE
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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: 2.76 Å3/Da / Density % sol: 55.5 % / Description: NONE
Crystal grow
pH: 6.3 Details: 1.8 M AMMONIUM SULFATE, 50 MM SODIUM CITRATE BUFFER PH 6.3
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Data collection
Diffraction
Mean temperature: 100 K
Diffraction source
Source: SYNCHROTRON / Site: PETRA III, EMBL c/o DESY / Beamline: P13 (MX1) / Wavelength: 0.954
Resolution: 2.07→114.17 Å / Cor.coef. Fo:Fc: 0.974 / Cor.coef. Fo:Fc free: 0.952 / SU B: 4.797 / SU ML: 0.119 / Cross valid method: THROUGHOUT / ESU R: 0.15 / ESU R Free: 0.142 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. U VALUES REFINED INDIVIDUALLY
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.19194
2944
5 %
RANDOM
Rwork
0.14482
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obs
0.14717
55538
98.39 %
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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