NMR Crystallography Service

X-ray diffraction (XRD), solid-state NMR (SSNMR) spectroscopy, and computational chemistry are synergistically combined into NMR crystallography, providing unprecedented insight into the detailed structure of three-dimensional chemistry. It is an attractive and powerful method for characterizing the structure and dynamics of solids.

Creative Biostructure uses the combined NMR crystallography method to determine the position of each atom in the crystal except for hydrogen. Quantum calculation places the hydrogen atoms in reasonable positions for verification using SSNMR, which directly measures nitrogen and carbon atoms and ensures atomic assignments. This not only helps our customers to reveal unknown drug structures but can also be used to discover other unknown crystalline forms that conventional diffraction techniques have so far failed to elucidate.

Figure 1. An NMR crystallographic approach is used to describe the H bonding arrangements in benzoic acid and the corresponding Group I alkali metal hydrogen dibenzoate systems. (Gregory, J. R., 2013)

Applications

• Determine chemically rich crystal structures in enzyme active sites.
• Determine, verify and refine structures and refine diffraction data for organic and inorganic solids.
• Determine the crystal structures of proteins, peptides, and their complexes.
• Study the interaction of proteins and peptides with ligands.
• Determine the kinetics of proteins.
• Perform structure-based drug screening.

Technical Advantages

• Capable of achieving high resolution, close to the atomic level.
• No restriction on the size and composition type of proteins, so both multi-subunit complexes with very large molecular weights and peptides with very small molecular weights are suitable for this method.
• Not only the structural information of individual molecules can be resolved, but also the information of molecular stacking (i.e., crystal structure) can be obtained.
• Active sites in biomolecules can be interpreted.

Creative Biostructure uses NMR crystallography to analyze the structure and dynamics of biological macromolecules, protein-protein interactions, protein-DNA/RNA interactions, and protein-ligand interactions. To resolve the functions of biomolecules and their complexes that are important in life processes. Please feel free to contact us for the latest news. We look forward to collaborating with you in NMR crystallography.

Ordering Process

Reference

1. Rees G J.; et al. A multinuclear solid state NMR, density functional theory and X-Ray diffraction study of hydrogen bonding in Group I hydrogen dibenzoates. CrystEngComm. 2013, 15(43): 8823-8839.