Information card for entry 4026152

Structure parameters

• Formula: C28 H41 N Na2 O11
• Calculated formula: C28 H41 N Na2 O11
• SMILES: [Na+].[Na+].O([C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CCC2=NOCC(=O)[O-])C)C1)C)[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(=O)[O-].OC
• 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: 7.8722 ± 0.0003 Å
• b: 9.2049 ± 0.0003 Å
• c: 41.2201 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2986.92 ± 0.19 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: 0.0588
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for all reflections: 0.0921
• Weighted residual factors for significantly intense reflections: 0.0868
• Weighted residual factors for all reflections included in the refinement: 0.0921
• Goodness-of-fit parameter for all reflections included in the refinement: 0.8203
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No