Information card for entry 2017664

Structure parameters

• Common name: L-Histidine‒Inosine-5'-phosphate complex methanol solvate hydrate
• Chemical name: L-Histdinium inosine-5'-phosphate methanol solvate monohydrate
• Formula: C17 H28 N7 O12 P
• Calculated formula: C17 H28 N7 O12 P
• SMILES: P(=O)(O)([O-])OC[C@H]1O[C@@H](n2c3nc[nH]c(=O)c3nc2)[C@H](O)[C@@H]1O.[O-]C(=O)[C@@H]([NH3+])Cc1[nH+]c[nH]c1.O.OC
• Title of publication: Nucleotide‒amino acid interactions in the <small>L</small>-His‒IMP·MeOH·H~2~O complex
• Authors of publication: Ślepokura, Katarzyna; Petrus, Rafał
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 6
• Pages of publication: o265 - o269
• a: 14.195 ± 0.006 Å
• b: 4.816 ± 0.003 Å
• c: 17.029 ± 0.006 Å
• α: 90°
• β: 102.58 ± 0.03°
• γ: 90°
• Cell volume: 1136.2 ± 1 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 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: 0.1492
• Residual factor for significantly intense reflections: 0.0515
• Weighted residual factors for significantly intense reflections: 0.0565
• Weighted residual factors for all reflections included in the refinement: 0.0698
• Goodness-of-fit parameter for all reflections included in the refinement: 0.774
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes