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Assessing the Quality of the Final Structure

As a measure of the fit of the refined coordinates to the NOESY data, a generalized $R$ value is used:
\begin{displaymath} R^{n} = \frac{ \sum_{Spectra} \sum_{i=1}^{N_{S}} w_{i} \cdot... ...ectra} \sum_{i=1}^{N_{S}} w_{i} \cdot (k_{S} I_{i}^{o})^{n} } \end{displaymath} (39.12)

For $n=1/2$, $\Delta_{i}=0$, and $w_{i}=1$, $R^n$ corresponds to the $R$ value commonly used in crystallography (Stout and Jensen, 1989). For $n=\frac{1}{6}$, $R^n$ corresponds to the value suggested by James et al. (1991).


Xplor-NIH 2024-09-13