Information card for entry 1506795

Structure parameters

• Formula: C14 H19 N O4 S
• Calculated formula: C14 H19 N O4 S
• SMILES: S([C@](NC(=O)C)(C(=O)OC)[C@H](O)C)Cc1ccccc1
• Title of publication: Structure of subtilosin A, a cyclic antimicrobial peptide from Bacillus subtilis with unusual sulfur to alpha-carbon cross-links: formation and reduction of alpha-thio-alpha-amino acid derivatives.
• Authors of publication: Kawulka, Karen E.; Sprules, Tara; Diaper, Christopher M.; Whittal, Randy M.; McKay, Ryan T.; Mercier, Pascal; Zuber, Peter; Vederas, John C.
• Journal of publication: Biochemistry
• Year of publication: 2004
• Journal volume: 43
• Journal issue: 12
• Pages of publication: 3385 - 3395
• a: 6.1115 ± 0.0013 Å
• b: 13.323 ± 0.003 Å
• c: 8.8714 ± 0.0019 Å
• α: 90°
• β: 93.246 ± 0.004°
• γ: 90°
• Cell volume: 721.2 ± 0.3 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0561
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for significantly intense reflections: 0.1151
• Weighted residual factors for all reflections included in the refinement: 0.1187
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No