Publication year: 2011 Source: Journal of Magnetic Resonance, Available online 8 October 2011
Ye*Tian, Charles D.*Schwieters, Stanley J.*Opella, Francesca M.*Marassi
AssignFit is a computer program developed within the XPLOR-NIH package for the assignment of dipolar coupling (DC) and chemical shift anisotropy (CSA) restraints derived from the solid-state NMR spectra of protein samples with uniaxial order. The method is based on minimizing the difference between experimentally observed solid-state NMR spectra and the frequencies back calculated from a structural model. Starting with a structural model and a set of DC and CSA restraints grouped only by amino acid type, as would be obtained by selective isotopic labeling, AssignFit generates all of the possible assignment permutations and calculates the corresponding atomic coordinates oriented in the alignment frame, together with the associated set of NMR frequencies, which are then compared with the experimental data for best fit. Incorporation of AssignFit in a simulated annealing refinement cycle provides an approach for simultaneous assignment and structure refinement (SASR) of proteins from solid-state NMR orientation restraints. The methods are demonstrated with data from two integral membrane proteins, one ?-helical and one ?-barrel, embedded in phospholipid bilayer membranes. Graphical abstract
Highlights
? AssignFit is a program for assignment of solid-state NMR anisotropic restraints. ? AssignFit is a program within the XPLOR-NIH package. ? It minimizes the difference between experiment and data calculated from a structural model. ? The methods are demonstrated for ?-helical and ?-barrel integral membrane proteins.
Protein NMR - A Practical Guide - Solid-state MAS NMR Spectra
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Spectrum Descriptions
This page contains a list of some solid-state magic-angle spinning (MAS) NMR experiments which are useful for protein solid-state MAS NMR assignment and structure calculations. For each experiment there is short description and an illustration showing the observed magnetisation...
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what is the best program for assignment?
Hi I'm a student who would like to know which is the best program for assignment, (CARA?) in particulary one which is very easy to use. thanx!!! :confused:
AssignFit: a program for simultaneous assignment and structure refinement from solid-state NMR spectra
Linear Mode
