biostudies-literatureMathew RStiftelsen f??r??Strategisk Forskning10985-11004https://www.ebi.ac.uk/biostudies/studies/S-EPMC8503883biostudies-literatureUnknown125(39)<i>O</i>-phospho-l-serine (Pser) and its Ca salt, Ca[<i>O</i>-phospho-l-serine]·H₂O (CaPser), play important roles for bone mineralization and were recently also proposed to account for the markedly improved bone-adhesive properties of Pser-doped calcium phosphate-based cements for biomedical implants. However, the hitherto few proposed structural models of Pser and CaPser were obtained by X-ray diffraction, thereby leaving the proton positions poorly defined. Herein, we refine the Pser and CaPser structures by density functional theory (DFT) calculations and contrast them with direct interatomic-distance constraints from two-dimensional (2D) nuclear magnetic resonance (NMR) correlation experimentation at fast magic-angle spinning (MAS), encompassing double-quantum-single-quantuThe journal of physical chemistry. BRefined Structures of <i>O</i>-Phospho-l-serine and Its Calcium Salt by New Multinuclear Solid-State NMR Crystallography Methods.PMC8503883501100001729 / RMA15-0110Stevensson BEden MMathew RfalseRefined Structures of <i>O</i>-Phospho-l-serine and Its Calcium Salt by New Multinuclear Solid-State NMR Crystallography Methods.<i>O</i>-phospho-l-serine (Pser) and its Ca salt, Ca[<i>O</i>-phospho-l-serine]·H₂O (CaPser), play important roles for bone mineralization and were recently also proposed to account for the markedly improved bone-adhesive properties of Pser-doped calcium phosphate-based cements for biomedical implants. However, the hitherto few proposed structural models of Pser and CaPser were obtained by X-ray diffraction, thereby leaving the proton positions poorly defined. Herein, we refine the Pser and CaPser structures by density functional theory (DFT) calculations and contrast them with direct interatomic-distance constraints from two-dimensional (2D) nuclear magnetic resonance (NMR) correlation experimentation at fast magic-angle spinning (MAS), encompassing double-quantum-single-quantu2021-01-01T00:00:00Z2021 Oct2025-04-19T01:07:53.044Z2022-02-11T12:02:34.885ZS-EPMC85038833455393610.1021/acs.jpcb.1c05587