Localising nuclear spins by pseudocontact shifts from a single tagging site

Orton, Henry W.; Abdelkader, Elwy H.; Topping, Lydia; Butler, Stephen J.; Otting, Gottfried

doi:https://doi.org/10.5194/mr-3-65-2022

Articles | Volume 3, issue 1

https://doi.org/10.5194/mr-3-65-2022

© Author(s) 2022. This work is distributed under
the Creative Commons Attribution 4.0 License.

https://doi.org/10.5194/mr-3-65-2022

© Author(s) 2022. This work is distributed under
the Creative Commons Attribution 4.0 License.

Articles | Volume 3, issue 1

Research article

|

09 May 2022

Research article |

| 09 May 2022

Localising nuclear spins by pseudocontact shifts from a single tagging site

Henry W. Orton, Elwy H. Abdelkader, Lydia Topping, Stephen J. Butler, and Gottfried Otting

Supplement

https://doi.org/10.5194/mr-3-65-2022-supplement

Data sets

15N-HSQC spectra of tagged ubiquitin S57C Elwy H. Abdelkader https://doi.org/10.5281/zenodo.6004596

Model code and software

Supplementary data and code to: One site with multiple tags versus multiple sites with single tags: optimising the determination of localisation spaces by pseudocontact shifts Henry William Orton, Gottfried Otting, Elwy Abdelkader, Lydia Topping, and Stephen Butler https://doi.org/10.5281/zenodo.6059659

Short summary

Installing a tag containing a paramagnetic metal ion on a protein can lead to large changes (pseudocontact shifts) in the resonances observed in NMR spectra. These are easily measured and contain valuable long-range structural information. The present work shows that a single tagging site furnished with different tags can be sufficient to localise atoms in proteins with high accuracy. In fact, this strategy works almost as well as the same number of tags distributed over multiple tagging sites.