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AUREMOL-RFAC-3D, combination of R-factors and their use for automated quality assessment of protein solution structures

Gronwald, Wolfram ; Brunner, Konrad ; Kirchhöfer, Renate ; Trenner, Jochen ; Neidig, Klaus-Peter ; Kalbitzer, Hans Robert



Abstract

We present here the computer program AUREMOL-RFAC-3D that is a generalization of the previously published program RFAC for the fully automated estimation of residual indices (R-factors) from 2D NOESY spectra. It is part of the larger AUREMOL software package (www.auremol.de). RFAC-3D calculates R-factors directly from two-dimensional homonuclear NOESY spectra as well as from three-dimensional ...

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