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On the use of time-averaging restraints when deriving biomolecular structure from 3J-coupling values obtained from NMR experiments

Abstract:
Deriving molecular structure from 3J-couplings obtained from NMR experiments is a challenge due to (i) the uncertainty in the Karplus relation 3J(θ) connecting a 3J-coupling value to a torsional angle θ, (ii) the need to account for the averaging inherent to the measurement of 3J-couplings, and (iii) the sampling road blocks that may emerge due to the multiple-valuedness of the inverse function θ(3J) of the function 3J(θ). Ways to properly handle these issues in structure refinement of biomolecules are discussed and illustrated using the protein hen egg white lysozyme as example.
Publication status:
Published
Peer review status:
Peer reviewed

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Publisher copy:
10.1007/s10858-016-0058-5

Authors

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Institution:
University of Oxford
Division:
MPLS
Department:
Chemistry
Role:
Author

More from this funder
Funding agency for:
Hansen, N
Grant:
EXC310/2
More from this funder
Funding agency for:
van Gunsteren, W
Grant:
200020-137827
More from this funder
Funding agency for:
van Gunsteren, W
Grant:
200020-137827

Publisher:
Springer Verlag
Journal:
Journal of Biomolecular NMR More from this journal
Volume:
66
Issue:
1
Pages:
69-83
Publication date:
2016-09-15
Acceptance date:
2016-09-02
DOI:
EISSN:
1573-5001
ISSN:
0925-2738

Keywords:
Pubs id:
pubs:641530
UUID:
uuid:73c92150-7f78-483c-be38-4da0efc449a0
Local pid:
pubs:641530
Source identifiers:
641530
Deposit date:
2016-09-05
ARK identifier:

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