SOLUTION NMR


NMR Experiment
Experiment Type Sample Contents Ionic Strength Solvent pH Pressure Temprature (K)
NMR Spectrometer Information
Spectrometer Manufacturer Model Field Strength
1 Varian INOVA 500
NMR Refinement
Method Details Software
The RANDMARDI procedure of the complete relaxation matrix analysis method, MARDIGRAS, was used to calculate interproton distance bounds from the integrated NOESY cross-peak intensities. These distance bounds were then used as restraints in an RMD procedure to yield 20 structures. The structures are based on a total of 524 restraints, 502 are NOE-derived distance constraints and 22 distance restraints from hydrogen bonds. 1
NMR Ensemble Information
Conformer Selection Criteria back calculated data agree with experimental NOESY spectrum
Conformers Calculated Total Number 20
Conformers Submitted Total Number 20
Representative Model 12 (lowest pairwise rmsd from other conformers)
Computation: NMR Software
# Classification Version Software Name Author
1 collection 6.1b VNMR Varian
2 data analysis 98.0 Felix MSI
3 iterative matrix relaxation 3.2 MARDIGRAS James, TL
4 structure solution 2.98 Discover MSI
5 refinement 2.98 Discover MSI
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