Information card for entry 4125340

Structure parameters

• Formula: C27 H50 N6 O6
• Calculated formula: C27 H50 N6 O6
• SMILES: O=C(N(C)C)[C@@H](NC(=O)C(NC(=O)[C@@H]1N(CCC1)C(=O)[C@@H](NC(=O)OC(C)(C)C)CN(C)C)(C)C)CC(C)C
• Title of publication: Diversity of Secondary Structure in Catalytic Peptides with β-Turn-Biased Sequences.
• Authors of publication: Metrano, Anthony J.; Abascal, Nadia C.; Mercado, Brandon Q.; Paulson, Eric K.; Hurtley, Anna E.; Miller, Scott J.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 1
• Pages of publication: 492 - 516
• a: 9.6322 ± 0.0007 Å
• b: 10.7847 ± 0.0008 Å
• c: 30.96 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3216.1 ± 0.4 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0511
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.1179
• Weighted residual factors for all reflections included in the refinement: 0.1207
• Goodness-of-fit parameter for all reflections included in the refinement: 1.204
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No