Information card for entry 4105170

Structure parameters

• Common name: Boc-D-Pro-Aib-Val-Aib-Val-OMe
• Chemical name: t-Butyloxycarbonyl-D-prolyl-alpha-aminoisobutyryl-valyl -alpha-aminoisobutyryl-valyl-methyl ester
• Formula: C29 H51 N5 O9
• Calculated formula: C29 H51 N5 O9
• Title of publication: Characterization of Water Wires inside Hydrophobic Tubular Peptide Structures
• Authors of publication: Upadhyayula S. Raghavender; Subrayashastry Aravinda; Narayanaswamy Shamala; Rajkishor Rai; Padmanabhan Balaram
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 15130 - 15132
• a: 24.292 ± 0.0013 Å
• b: 24.292 ± 0.0013 Å
• c: 10.4838 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 5357.7 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 170
• Hermann-Mauguin space group symbol: P 65
• Hall space group symbol: P 65
• Residual factor for all reflections: 0.0715
• Residual factor for significantly intense reflections: 0.0554
• Weighted residual factors for significantly intense reflections: 0.1546
• Weighted residual factors for all reflections included in the refinement: 0.1765
• Goodness-of-fit parameter for all reflections included in the refinement: 0.88
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No