Weak alignment of paramagnetic proteins warrants correction for residual CSA effects in measurements of pseudocontact shifts

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dc.contributor.authorJohn, Michael
dc.contributor.authorPark, Ah Young
dc.contributor.authorPintacuda, Guido
dc.contributor.authorDixon, Nicholas
dc.contributor.authorOtting, Gottfried
dc.date.accessioned2015-12-13T22:54:44Z
dc.date.issued2005
dc.date.updated2015-12-11T11:05:47Z
dc.description.abstractParamagnetic metal ions can induce molecular alignment with respect to the magnetic field. This alignment generates residual anisotropic chemical shifts (RACS) due to nonisotropic averaging over the molecular orientations. Using a 30 kDa protein-protein complex, the RACS effects are shown to be significant for heteronuclear spins with large chemical shift anisotropies, lanthanide ions with large anisotropic magnetic susceptibility tensors, and measurements at high magnetic field. Therefore, RACS must be taken into account when pseudocontact shifts are measured by comparison of chemical shifts observed between complexes with paramagnetic and diamagnetic lanthanide ions. The results are of particular importance when different pseudocontact shifts measured for the1HN,15N, and13C′ spins of a peptide group are used to restrain its orientation with respect to the electronic magnetic susceptibility tensor in structure calculations.
dc.identifier.issn0002-7863
dc.identifier.urihttp://hdl.handle.net/1885/82225
dc.publisherAmerican Chemical Society
dc.sourceJournal of the American Chemical Society
dc.subjectKeywords: metal ion; metalloprotein; protein; anisotropy; article; calculation; carbon nuclear magnetic resonance; chemical shift anisotropy; density functional theory; magnetic field; magnetism; measurement; metal binding; nitrogen nuclear magnetic resonance; nucl
dc.titleWeak alignment of paramagnetic proteins warrants correction for residual CSA effects in measurements of pseudocontact shifts
dc.typeJournal article
local.bibliographicCitation.issue49
local.bibliographicCitation.lastpage17191
local.bibliographicCitation.startpage17190
local.contributor.affiliationJohn, Michael, College of Physical and Mathematical Sciences, ANU
local.contributor.affiliationPark, Ah Young, College of Physical and Mathematical Sciences, ANU
local.contributor.affiliationPintacuda, Guido, Ecole Normale Superieure de Lyon
local.contributor.affiliationDixon, Nicholas, College of Physical and Mathematical Sciences, ANU
local.contributor.affiliationOtting, Gottfried, College of Physical and Mathematical Sciences, ANU
local.contributor.authoremailu4046684@anu.edu.au
local.contributor.authoruidJohn, Michael, u4200679
local.contributor.authoruidPark, Ah Young, u4015196
local.contributor.authoruidDixon, Nicholas, u8102891
local.contributor.authoruidOtting, Gottfried, u4046684
local.description.embargo2037-12-31
local.description.notesImported from ARIES
local.description.refereedYes
local.identifier.absfor100299 - Environmental Biotechnology not elsewhere classified
local.identifier.ariespublicationMigratedxPub10499
local.identifier.citationvolume127
local.identifier.doi10.1021/ja0564259
local.identifier.scopusID2-s2.0-29044440989
local.identifier.uidSubmittedByMigrated
local.type.statusPublished Version

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