[phenixbb] Using Phenix to calculate Atom Maps

James Fraser jamesfraser at berkeley.edu
Mon May 14 07:45:18 PDT 2007

> 2) One can get (Fcalc, phi_calc) to certain resolution and completeness
> first and then do the Fourier transformation. In this case you will get
> a Fourier image of the "true" electron density (for example, calculated
> in "1)") at given resolution and completeness. Obviously, as higher
> resolution and completeness, as closer this Fourier image to the "true"
> density.
> This is possible to do with phenix.refine and the following command will
> do this:
> Please note that the Fourier image calculated in this example will be
> based on the resolution and completeness of provided Fobs (data.mtz)
> (will be not exactly what one can get with formulas rho(r)=...).

If I understand this correctly then using CCP4 unique to create a
complete MTZ file with the correct spacegroup and unit cell parameters
and a high resolution, would allow me to work around this and approach
something closer to rho(r)=... right?

Thanks for your help,


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