3,4-dihydroxybenzoate biosynthetic process / 3-dehydroquinate dehydratase / 3-dehydroquinate dehydratase activity / chorismate biosynthetic process / aromatic amino acid family biosynthetic process / amino acid biosynthetic process Similarity search - Function
3-dehydroquinate dehydratase, active site / Dehydroquinase class I active site. / 3-dehydroquinate dehydratase type I / Type I 3-dehydroquinase / Aldolase class I / Aldolase-type TIM barrel / TIM Barrel / Alpha-Beta Barrel / Alpha Beta Similarity search - Domain/homology
Mass: 18.015 Da / Num. of mol.: 199 / Source method: isolated from a natural source / Formula: H2O
Nonpolymer details
(1R,3R,4S,5R)-1,3,4, 5-TETRAHYDROXY-3-METHYLCYCLOHEXANE-1-CARBOXYLIC ACID (VAU): HET GROUP ...(1R,3R,4S,5R)-1,3,4, 5-TETRAHYDROXY-3-METHYLCYCLOHEXANE-1-CARBOXYLIC ACID (VAU): HET GROUP COVALENTLY BOUND TO NH2 GROUP OF LYS-170
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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: 2.15 Å3/Da / Density % sol: 42.72 % / Description: NONE
Crystal grow
pH: 5.5 Details: 25% (W/V) PEG 3350, 0.1 M BIS-TRIS PH 5.5, 0.2 M MAGNESIUM CHLORIDE
Resolution: 1.35→37.63 Å / Cor.coef. Fo:Fc: 0.949 / Cor.coef. Fo:Fc free: 0.925 / SU B: 2.069 / SU ML: 0.039 / Cross valid method: THROUGHOUT / ESU R: 0.066 / ESU R Free: 0.062 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. U VALUES ARE REFINED INDIVIDUALLY
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.21413
2060
4.1 %
RANDOM
Rwork
0.1736
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obs
0.17525
48464
99.26 %
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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