Information card for entry 4026151

Structure parameters

• Formula: C6 H12 F N O6
• Calculated formula: C6 H12 F N O6
• SMILES: F[C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(=O)[O-].[NH4+]
• Title of publication: Experimental and Kinetic Studies of the Escherichia coli Glucuronylsynthase: An Engineered Enzyme for the Synthesis of Glucuronide Conjugates
• Authors of publication: Shane M. Wilkinson; Morgan A. Watson; Anthony C. Willis; Malcolm D. McLeod
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 1992 - 2000
• a: 7.0684 ± 0.0002 Å
• b: 8.4206 ± 0.0002 Å
• c: 14.9569 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 890.24 ± 0.04 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0283
• Residual factor for significantly intense reflections: 0.0256
• Weighted residual factors for all reflections: 0.0728
• Weighted residual factors for significantly intense reflections: 0.072
• Weighted residual factors for all reflections included in the refinement: 0.0728
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9887
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No