Advertisement

Data analysis procedures for pulse ELDOR measurements of broad distance distributions

  • G. JeschkeEmail author
  • G. Panek
  • A. Godt
  • A. Bender
  • H. Paulsen
Article

Abstract

The reliability of procedures for extracting the distance distribution between spins from the dipolar evolution function is studied with particular emphasis on broad distributions. A new numerically stable procedure for fitting distance distributions with polynomial interpolation between sampling points is introduced and compared to Tikhonov regularization in the dipolar frequency and distance domains and to approximate Pake transformation. Distance distribution with only narrow peaks are most reliably extracted by distance-domain Tikhonov regularization, while frequency-domain Tikhonov regularization is favorable for distributions with only broad peaks. For the quantification of distributions by their mean distance and variance, Hermite polynomial interpolation provides the best results. Distributions that contain both broad and narrow peaks are most difficult to analyze. In this case a high signal-to-noise ratio is strictly required and approximate Pake transformation should be applied. A procedure is given for renormalizing primary experimental data from protein preparations with slightly different degrees of spin labelling, so that they can be compared directly. Performance of all the data analysis procedures is demonstrated on experimental data for a shape-persistent biradical with a label-to-label distance of 5 nm, for a [2]catenane with a broad distance distribution, and for a doubly spin-labelled double mutant of plant light harvesting complex II

Keywords

Modulation Depth Tikhonov Regularization Pair Correlation Function Distance Distribution Neoxanthin 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

References

  1. 1.
    Schweiger A., Jeschke G.: Principles of Pulse Electron Paramagnetic Resonance. Oxford: Oxford University Press 2001.Google Scholar
  2. 2.
    Berliner L.J., Eaton S.S.: Biological Magnetic Resonance (Eaton G.R., ed.), vol. 19. New York: Plenum 2000.Google Scholar
  3. 3.
    Jeschke G.: Macromol. Rapid Commun.23, 227 (2002)CrossRefGoogle Scholar
  4. 4.
    Pannier M., Schädler V., Schöps M., Wiesner U., Jeschke G., Spiess H.W.: Macromolecules33, 7812 (2000)CrossRefADSGoogle Scholar
  5. 5.
    Pannier M., Schöps M., Schädler V., Wiesner U., Jeschke G., Spiess H.W.: Macromolecules34, 5555 (2001)CrossRefADSGoogle Scholar
  6. 6.
    Jeschke G., Godt A.: Chem. Phys. Chem.4, 1328 (2003)Google Scholar
  7. 7.
    Hubbell W.L., Cafiso D.S., Altenbach C.: Nat. Struct. Biol.7, 735 (2000)CrossRefGoogle Scholar
  8. 8.
    Hubbell W.L., Altenbach C., Hubbell C.M., Khorana H.G.: Trends Biochem. Sci.27, 288 (2003)Google Scholar
  9. 9.
    Borbat P.P., Freed J.H.: J. Am. Chem. Soc.124, 5304 (2002)CrossRefGoogle Scholar
  10. 10.
    Milov A.D., Salikhov K.M., Shirov M.D.: Fiz. Tverd. Tela (Leningrad)23, 957 (1981)Google Scholar
  11. 11.
    Milov A.D., Ponomarev A.B., Tsvetkov Yu.D.: Chem. Phys. Lett.110, 67 (1984)CrossRefADSGoogle Scholar
  12. 12.
    Milov A.D., Maryasov A.G., Tsvetkov Yu.D.: Appl. Magn. Reson.15, 107 (1998)CrossRefGoogle Scholar
  13. 13.
    Pannier M., Veit S., Godt A., Jeschke G., Spiess H.W.: J. Magn. Reson.142, 331 (2000)CrossRefADSGoogle Scholar
  14. 14.
    Kurshev V.V., Raitsimring A.M., Tsvetkov Yu.D.: J. Magn. Reson.81, 441 (1989)Google Scholar
  15. 15.
    Borbat P.P., Freed J.H.: Chem. Phys. Lett.313, 145 (1999)CrossRefADSGoogle Scholar
  16. 16.
    Jeschke G., Pannier M., Godt A., Spiess H.W.: Chem. Phys. Lett.331, 243 (2000)CrossRefADSGoogle Scholar
  17. 17.
    Jeschke G., Koch A., Jonas U., Godt A.: J. Magn. Reson.155, 72 (2001)CrossRefADSGoogle Scholar
  18. 18.
    Jeschke G.: Chem. Phys. Chem.3, 927 (2002)Google Scholar
  19. 19.
    Larsen R.G., Singel D.J.: J. Chem. Phys.98, 5134 (1993)CrossRefADSGoogle Scholar
  20. 20.
    Milov A.D., Samoilova R.I., Tsvetkov Yu.D., Gusev V.A., Formaggio F., Crisma M., Toniolo C., Raap J.: Appl. Magn. Reson.23, 81 (2002)CrossRefGoogle Scholar
  21. 21.
    Milov A.D., Tsvetkov Yu.D., Gorbunova E.Y., Mustaeva L.G., Ovchinnikova T.V., Raap J.: Bio olymers64, 328 (2002)Google Scholar
  22. 22.
    Tikhonov A.N., Arsenin V.Y. in: Solution of Ill-Posed Problems. New York: Wiley 1977.Google Scholar
  23. 23.
    Honerkamp J., Weese J.: Contin. Mech. Thermodin.2, 17 (1990)zbMATHCrossRefMathSciNetADSGoogle Scholar
  24. 24.
    Weese J.: Comput. Phys. Commun.69, 99 (1992)CrossRefADSGoogle Scholar
  25. 25.
    Godt A., Franzen C., Veit S., Enkelmann V., Pannier M., Jeschke G.: J. Org. Chem.65, 7575 (2000)CrossRefGoogle Scholar
  26. 26.
    Duda S., Godt A.: Eur. J. Org. Chem.2003, 3412.Google Scholar
  27. 27.
    Paulsen H., Finkenzeller B., Kühlein N.: Eur. J. Biochem.215, 809 (1993)CrossRefGoogle Scholar
  28. 28.
    Vogt F.G., Aurentz D.J., Mueller K.T.: Mol. Phys.95, 907 (1998)CrossRefADSGoogle Scholar
  29. 29.
    Steinhoff H.J., Suess B.: Methods29, 188 (2003)CrossRefGoogle Scholar
  30. 30.
    Birnbaum Z.W., Saunders S.C.: J. Appl. Probab.6, 319 (1969)zbMATHCrossRefMathSciNetGoogle Scholar

Copyright information

© Springer 2004

Authors and Affiliations

  • G. Jeschke
    • 1
    Email author
  • G. Panek
    • 1
  • A. Godt
    • 2
  • A. Bender
    • 3
  • H. Paulsen
    • 3
  1. 1.Max Planck Institute for Polymer ResearchMainzGermany
  2. 2.Fakultät für ChemieUniversität BielefeldBielefeldGermany
  3. 3.Institut für Allgemeine BotanikUniversität MainzMainzGermany

Personalised recommendations