Information card for entry 4110917

Structure parameters

• Common name: cucurbit[8]uril/WGG peptide complex
• Formula: C63 H172 N36 O44
• Calculated formula: C63 H66 N36 O42
• SMILES: [NH3+][C@@H](Cc1c[nH]c2c1cccc2)C(=O)NCC(=O)NCC(=O)[O-].C1(=O)N2CN3C(=O)N4CN5C(=O)N6CN7C(=O)N8CN9C(=O)N%10CN%11C(=O)N%12CN%13C(=O)N%14CN%15C(=O)N%16CN1C1C2N2C(=O)N1CN1C%16C%15N(C1=O)CN1C%14C%13N(C1=O)CN1C%12C%11N(C1=O)CN1C%10C9N(C1=O)CN1C8C7N(C1=O)CN1C6C5N(C1=O)CN1C4C3N(C1=O)C2.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
• Title of publication: Sequence-Specific Recognition and Cooperative Dimerization of N-Terminal Aromatic Peptides in Aqueous Solution by a Synthetic Host
• Authors of publication: Lisa M. Heitmann; Alexander B. Taylor; P. John Hart; Adam R. Urbach
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Pages of publication: 12574 - 12581
• a: 22.65 ± 0.02 Å
• b: 22.65 ± 0.02 Å
• c: 21.63 ± 0.02 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 11097 ± 17 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 76
• Hermann-Mauguin space group symbol: P 41
• Hall space group symbol: P 4w
• Residual factor for all reflections: 0.1301
• Residual factor for significantly intense reflections: 0.1288
• Weighted residual factors for significantly intense reflections: 0.3464
• Weighted residual factors for all reflections included in the refinement: 0.3488
• Goodness-of-fit parameter for all reflections included in the refinement: 2.61
• Diffraction radiation wavelength: 0.88559 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No