Information card for entry 4125338

Structure parameters

• Formula: C26 H45 N5 O7
• Calculated formula: C26 H45 N5 O7
• SMILES: O(C)C(=O)[C@@H](NC(=O)C1(NC(=O)[C@@H]2N(CCC2)C(=O)[C@@H](NC(=O)OC(C)(C)C)CN(C)C)CC1)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: 11.9119 ± 0.0013 Å
• b: 15.619 ± 0.0017 Å
• c: 16.4598 ± 0.0017 Å
• α: 86.532 ± 0.002°
• β: 89.527 ± 0.002°
• γ: 88.976 ± 0.002°
• Cell volume: 3056.2 ± 0.6 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: 0.081
• Residual factor for significantly intense reflections: 0.0526
• Weighted residual factors for significantly intense reflections: 0.1115
• Weighted residual factors for all reflections included in the refinement: 0.1219
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.7749 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No