Information card for entry 4125347

Structure parameters

• Formula: C30 H46 N6 O6
• Calculated formula: C30 H46 N6 O6
• SMILES: O=C(N(C)C)[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)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: 9.5116 ± 0.0004 Å
• b: 10.8943 ± 0.0004 Å
• c: 30.9331 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3205.4 ± 0.2 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: 0.0317
• Residual factor for significantly intense reflections: 0.0309
• Weighted residual factors for significantly intense reflections: 0.0777
• Weighted residual factors for all reflections included in the refinement: 0.0782
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 1.512 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No