Information card for entry 4125361

Structure parameters

• Formula: C28 H43 N5 O7
• Calculated formula: C28 H43 N5 O7
• SMILES: O(C)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1N(CCC1)C(=O)[C@@H](NC(=O)OC(C)(C)C)CN(C)C)C)Cc1ccccc1
• 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: 10.6617 ± 0.0004 Å
• b: 8.8095 ± 0.0004 Å
• c: 15.8579 ± 0.0007 Å
• α: 90°
• β: 97.106 ± 0.002°
• γ: 90°
• Cell volume: 1478 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0556
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.1043
• Weighted residual factors for all reflections included in the refinement: 0.1108
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.7749 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No