Mass: 18.015 Da / Num. of mol.: 13 / 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: 2.27 Å3/Da / Density % sol: 45.8 %
Crystal grow
Temperature: 293.15 K / Method: vapor diffusion, hanging drop Details: 0.1 M MES pH 6.5, 0.2 M ammonium acetate, 35% glycerol ethoxylate, 0.5 mM chorismate acid
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Data collection
Diffraction
Mean temperature: 100 K
Diffraction source
Source: SYNCHROTRON / Site: Australian Synchrotron / Beamline: MX2 / Wavelength: 0.9537 Å
Resolution: 2.3→19.43 Å / Cor.coef. Fo:Fc: 0.933 / Cor.coef. Fo:Fc free: 0.918 / SU B: 15.681 / SU ML: 0.174 / Cross valid method: THROUGHOUT / ESU R: 0.347 / ESU R Free: 0.228 Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS THE DENSITY IN THE ACTIVE SITE IN CHAIN B IS UNEQUIVOCALLY INCONSISTENT WITH PREPHENATE (PRE) AND IS WELL FITTED BY PARAHYDROXYBENZOATE (PHB) ...Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS THE DENSITY IN THE ACTIVE SITE IN CHAIN B IS UNEQUIVOCALLY INCONSISTENT WITH PREPHENATE (PRE) AND IS WELL FITTED BY PARAHYDROXYBENZOATE (PHB) AND PYRUVATE (PYR). THE DENSITY IN THE ACTIVE SITE OF CHAIN A IS CONSISTENT WITH PREPHENATE (PHE)
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.23691
464
4.9 %
RANDOM
Rwork
0.20611
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obs
0.2076
9097
99.73 %
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Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å