Information card for entry 8000304

Structure parameters

• Common name: HUMAN PRION PEPTIDE, RESIDUES 170-175
• Formula: C29 H52 N10 O17
• Calculated formula: C29 H52 N10 O17
• Title of publication: Fast and Accurate Quantum Crystallography: From Small to Large, from Light to Heavy.
• Authors of publication: Malaspina, Lorraine A.; Wieduwilt, Erna K.; Bergmann, Justin; Kleemiss, Florian; Meyer, Benjamin; Ruiz-López, Manuel F; Pal, Rumpa; Hupf, Emanuel; Beckmann, Jens; Piltz, Ross O.; Edwards, Alison J.; Grabowsky, Simon; Genoni, Alessandro
• Journal of publication: The journal of physical chemistry letters
• Year of publication: 2019
• Pages of publication: 6973 - 6982
• a: 14.002 Å
• b: 4.879 Å
• c: 15.1 Å
• α: 75.234°
• β: 75.88°
• γ: 78.894°
• Cell volume: 957.957 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0474
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for all reflections: 0.0572
• Weighted residual factors for significantly intense reflections: 0.0572
• Goodness-of-fit parameter for all reflections: 3.4515
• Goodness-of-fit parameter for significantly intense reflections: 3.4515
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.8856 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No