Information card for entry 1571240

Structure parameters

• Common name: LYGGG Q8 complex
• Chemical name: L-leucyl-L-tyrosylglycylglycylglycine cucurbit[8]uril complex hydrate
• Formula: C276 H381.4 N148 O132.2
• Calculated formula: C276 H381.4 N148 O132.2
• Title of publication: Peptide recognition by a synthetic receptor at subnanomolar concentrations
• Authors of publication: Suating, Paolo; Ewe, Marc B.; Kimberly, Lauren B.; Arman, Hadi D.; Wherritt, Daniel J.; Urbach, Adam R.
• Journal of publication: Chemical Science
• Year of publication: 2024
• Journal volume: 15
• Journal issue: 14
• Pages of publication: 5133 - 5142
• a: 34.6961 ± 0.0003 Å
• b: 14.6388 ± 0.0001 Å
• c: 18.863 ± 0.0001 Å
• α: 90°
• β: 90.751 ± 0.001°
• γ: 90°
• Cell volume: 9579.87 ± 0.12 ų
• Cell temperature: 99.99 ± 0.1 K
• Ambient diffraction temperature: 99.99 ± 0.1 K
• Ambient diffracton pressure: 100 kPa
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.059
• Residual factor for significantly intense reflections: 0.056
• Weighted residual factors for significantly intense reflections: 0.1308
• Weighted residual factors for all reflections included in the refinement: 0.1324
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No