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Atomic Scale Structural Studies of Macromolecular Assemblies by Solid-state Nuclear Magnetic Resonance Spectroscopy
Published on: September 17, 2017
Paramagnetically induced residual dipolar couplings for solution structure determination of lanthanide binding
Renato Barbieri1, Ivano Bertini, Gabriele Cavallaro
1Magnetic Resonance Center and Department of Chemistry, University of Florence, Via Luigi Sacconi 6, 50019, Sesto Fiorentino, Italy.
Journal of the American Chemical Society
|May 9, 2002
Summary
Lanthanides can orient proteins in magnetic fields, aiding structure determination. Using multiple lanthanides provides precise orientation data for protein structure calculations, enhancing solution structure analysis.
Area of Science:
- Biophysical Chemistry
- Structural Biology
- Nuclear Magnetic Resonance (NMR) Spectroscopy
Background:
- Lanthanides can substitute calcium ions in calcium-binding proteins, including EF-hand proteins.
- Paramagnetic lanthanides induce protein orientation in magnetic fields, comparable to traditional orienting devices.
- Each lanthanide exhibits unique magnetic susceptibility tensor, influencing protein orientation.
Purpose of the Study:
- To investigate the use of various lanthanides (Ce3+, Tb3+, Dy3+, Ho3+, Er3+, Tm3+, Yb3+) in the C-terminal site of calbindin D(9k).
- To leverage lanthanide-induced residual dipolar couplings (rdc) for solution structure determination.
- To develop an optimized strategy for using multiple lanthanides to determine internuclear vector orientations for structure calculations.
Main Methods:
- Utilized a series of lanthanides (Ce3+ to Yb3+) in the C-terminal site of calbindin D(9k).
- Exploited lanthanide-induced pseudocontact shifts to determine magnetic susceptibility anisotropy tensors.
- Developed and applied the RDCDYANA-ANGLES module within PARAMAGNETIC-DYANA for incorporating rdc-derived orientations as constraints in structure calculations.
- Assessed the impact of mobility on the structural data.
Main Results:
- Demonstrated that multiple lanthanides (>2) can provide precise orientations of internuclear vectors relative to a reference system.
- Successfully incorporated these lanthanide-derived orientations into solution structure calculations using RDCDYANA-ANGLES.
- Showcased the generality of the method for any dipole-dipole coupled nuclei.
- Indicated that mobility information can be obtained with >5 lanthanide ions or a combination of lanthanides and orienting devices.
Conclusions:
- A novel strategy using multiple lanthanides enhances the accuracy of protein structure determination via residual dipolar couplings.
- The RDCDYANA-ANGLES module efficiently integrates lanthanide-derived orientation data into structure calculations.
- This approach offers a versatile and powerful tool for structural biology, applicable to various biomolecules.
- The method provides insights into molecular mobility, further refining structural analysis.
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