Thread: On the use of time-averaging restraints when deriving biomolecular structure from $$^3J$$ 3 J -coupling values obtained from NMR
View Single Post
  #1  
Unread 09-22-2016, 06:26 AM
nmrlearner's Avatar
nmrlearner nmrlearner is offline
Senior Member
  
Join Date: Jan 2005
Posts: 23,209
Points: 193,617, Level: 100
Points: 193,617, Level: 100 Points: 193,617, Level: 100 Points: 193,617, Level: 100
Level up: 0%, 0 Points needed
Level up: 0% Level up: 0% Level up: 0%
Activity: 50.7%
Activity: 50.7% Activity: 50.7% Activity: 50.7%
Last Achievements
Award-Showcase
NMR Credits: 0
NMR Points: 0
Downloads: 0
Uploads: 0
Default On the use of time-averaging restraints when deriving biomolecular structure from $$^3J$$ 3 J -coupling values obtained from NMR
On the use of time-averaging restraints when deriving biomolecular structure from $$^3J$$ 3 J -coupling values obtained from NMR experiments

Abstract

Deriving molecular structure from \(^3J\) -couplings obtained from NMR experiments is a challenge due to (1) the uncertainty in the Karplus relation \(^3J(\theta )\) connecting a \(^3J\) -coupling value to a torsional angle \(\theta \) , (2) the need to account for the averaging inherent to the measurement of \(^3J\) -couplings, and (3) the sampling road blocks that may emerge due to the multiple-valuedness of the inverse function \(\theta (^3J)\) of the function \(^3J(\theta )\) . Ways to properly handle these issues in structure refinement of biomolecules are discussed and illustrated using the protein hen egg white lysozyme as example.



Source: Journal of Biomolecular NMR
Reply With Quote

Did you find this post helpful? Yes | No