Information card for entry 4125357

Structure parameters

• Formula: C32 H52 N6 O6
• Calculated formula: C32 H52 N6 O6
• SMILES: O=C(N(C)C)[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)Cc1ccccc1)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: 11.725 ± 0.015 Å
• b: 22.82 ± 0.03 Å
• c: 25.93 ± 0.03 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6938 ± 15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0773
• Residual factor for significantly intense reflections: 0.0575
• Weighted residual factors for significantly intense reflections: 0.129
• Weighted residual factors for all reflections included in the refinement: 0.1385
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.7749 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No