Cross correlation rates between Curie spin relaxation and H-N dipole-dipole coupling (ΓHM,HNCS,DD) have been determined for a calcium binding protein, Calbindin D9k, in which one of the two calcium ions is substituted with cerium(III). ΓHM,HNCS,DD values depend on both the metal-to-proton distances and the M-H-N angles and can be used as an additional constraint in order to refine the solution structure of paramagnetic metalloproteins. For this purpose, we have implemented a new module (CCR-DYANA) in a version of the program DYANA (PARAMAGNETIC-DYANA), which can be used together with other paramagnetism-based constraints such as pseudocontact shifts, residual dipolar couplings and hyperfine based Karplus relationships. This integrated structure calculation protocol has the advantage that different paramagnetic-based constraints are treated by the same algorithm in a way that the efficiency of each class of constraints can be analyzed and compared.

Cross correlation rates between Curie spin and dipole-dipole relaxation in paramagnetic proteins: the case of cerium substituted calbindin D9k / I. Bertini; G. Cavallaro; M. Cosenza; R. Kümmerle; C. Luchinat; M. Piccioli; L. Poggi. - In: JOURNAL OF BIOMOLECULAR NMR. - ISSN 0925-2738. - STAMPA. - 23:(2002), pp. 115-125. [10.1023/A:1016341507527]

Cross correlation rates between Curie spin and dipole-dipole relaxation in paramagnetic proteins: the case of cerium substituted calbindin D9k.

BERTINI, IVANO;CAVALLARO, GABRIELE;LUCHINAT, CLAUDIO;PICCIOLI, MARIO;
2002

Abstract

Cross correlation rates between Curie spin relaxation and H-N dipole-dipole coupling (ΓHM,HNCS,DD) have been determined for a calcium binding protein, Calbindin D9k, in which one of the two calcium ions is substituted with cerium(III). ΓHM,HNCS,DD values depend on both the metal-to-proton distances and the M-H-N angles and can be used as an additional constraint in order to refine the solution structure of paramagnetic metalloproteins. For this purpose, we have implemented a new module (CCR-DYANA) in a version of the program DYANA (PARAMAGNETIC-DYANA), which can be used together with other paramagnetism-based constraints such as pseudocontact shifts, residual dipolar couplings and hyperfine based Karplus relationships. This integrated structure calculation protocol has the advantage that different paramagnetic-based constraints are treated by the same algorithm in a way that the efficiency of each class of constraints can be analyzed and compared.
2002
23
115
125
I. Bertini; G. Cavallaro; M. Cosenza; R. Kümmerle; C. Luchinat; M. Piccioli; L. Poggi
File in questo prodotto:
Non ci sono file associati a questo prodotto.

I documenti in FLORE sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.

Utilizza questo identificatore per citare o creare un link a questa risorsa: https://hdl.handle.net/2158/312937
Citazioni
  • ???jsp.display-item.citation.pmc??? ND
  • Scopus 42
  • ???jsp.display-item.citation.isi??? 41
social impact