Information card for entry 2012678

Structure parameters

• Common name: pseudophomin A
• Chemical name: β-hydroxydecanoyl-L-Leu-D-Glu-D-allo-Thr-D-Ile-D-Leu-D-Ser-L-Leu- D-Ser-L-Ile
• Formula: C55 H99 N9 O17
• Calculated formula: C55 H99 N9 O17
• SMILES: O=C(N[C@H](CCC(=O)O)C(=O)N[C@@H]1[C@H](OC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@H](NC1=O)[C@H](CC)C)CC(C)C)CO)CC(C)C)CO)[C@H](CC)C)C)[C@@H](NC(=O)C[C@H](O)CCCCCCC)CC(C)C.O
• Title of publication: Pseudophomins A and B, a class of cyclic lipodepsipeptides isolated from a <i>Pseudomonas</i> species
• Authors of publication: Quail, J. Wilson; Ismail, Nargis; Pedras, M. Soledade C.; Boyetchko, Susan M.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 5
• Pages of publication: o268 - o271
• a: 14.139 ± 0.001 Å
• b: 18.739 ± 0.001 Å
• c: 24.473 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6484.1 ± 0.8 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: 0.0356
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for significantly intense reflections: 0.0913
• Weighted residual factors for all reflections included in the refinement: 0.092
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No