Information card for entry 2019362

Structure parameters

• Common name: B12r
• Formula: C70 H76.5 Co D33.5 N13 O23.5 P
• Calculated formula: C66.176 H105.862 Co N13 O21.912 P
• Title of publication: High-resolution neutron crystallographic studies of the hydration of the coenzyme cob(II)alamin
• Authors of publication: Jogl, Gerwald; Wang, Xiaoping; Mason, Sax A.; Kovalevsky, Andrey; Mustyakimov, Marat; Fisher, Zöe; Hoffman, Christina; Kratky, Christoph; Langan, Paul
• Journal of publication: Acta Crystallographica Section D Biological Crystallography
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 6
• Pages of publication: 584 - 591
• a: 15.9795 ± 0.0009 Å
• b: 21.8889 ± 0.0013 Å
• c: 26.8095 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9377.3 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• 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: 0.1231
• Residual factor for significantly intense reflections: 0.0923
• Weighted residual factors for significantly intense reflections: 0.2363
• Weighted residual factors for all reflections included in the refinement: 0.2612
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation probe: neutron
• Diffraction radiation wavelength: 1.53798 Å
• Diffraction radiation type: neutron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No