Difference Fourier techniques for locating heavy atoms.



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Difference Fourier techniques for locating heavy atoms.

 

Given an initial set of phases , from a refined model for example, or from initial phases calculated by isomorphous replacement, the heavy atom positions in a subsequent derivative structure may be determined by calculating a difference Fourier, i.e. a Fourier synthesis using isomorphous or Bijvoet differences as coefficients to produce difference electron density corresponding approximately to the partial structure of substituted atoms [18]. e.g.

where is a weighting factor assigned to the or and is dependent on the error in the calculation of (see Sec. gif).



Gwyndaf Evans
Fri Oct 7 15:42:16 MET 1994