Information card for entry 2108657

Structure parameters

• Formula: C260 H264 N24 O40
• Calculated formula: C260 H264 N24 O40
• Title of publication: C~60~ in a peptidic cage: a case of symmetry mismatch studied by crystallography and solid-state NMR
• Authors of publication: Gilski, Miroslaw; Bernatowicz, Piotr; Sakowicz, Arkadiusz; Szymański, Marek P.; Zalewska, Aldona; Szumna, Agnieszka; Jaskólski, Mariusz
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 5
• a: 21.91 ± 0.02 Å
• b: 21.91 ± 0.02 Å
• c: 25.44 ± 0.03 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 12212 ± 2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 97
• Hermann-Mauguin space group symbol: I 4 2 2
• Hall space group symbol: I 4 2
• Residual factor for all reflections: 0.0889
• Residual factor for significantly intense reflections: 0.0845
• Weighted residual factors for significantly intense reflections: 0.2386
• Weighted residual factors for all reflections included in the refinement: 0.2587
• Goodness-of-fit parameter for all reflections included in the refinement: 1.124
• Diffraction radiation wavelength: 0.8266 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes