
Figure 5
Plots of R factors (with k_{isotropic} = 0.0961) and the LS function (with k_{isotropic} = 0.0863) for PDB entry 1kwn (left) and R factors (with k_{isotropic} = 0.0131) and the LS function (with k_{isotropic} = 0.0151) for PDB entry 1hqw (right), illustrating that the minima of the Rfactor function (46) and the LS function (22) can be at significantly different locations in parameter space. In such cases, a line search around the value of k_{mask} obtained by minimization of the LS function is necessary in order to obtain a value that minimizes the R factor. For plotting purposes, the values of the LS function were scaled to be similar to the R factors. 