[phenixbb] Using Phenix to calculate Atom Maps

Pavel Afonine PAfonine at lbl.gov
Mon May 14 10:13:40 PDT 2007

Hi James,

yes. Create a complete set of structure factors at high resolution and 
provide them to phenix.refine as Fobs.


James Fraser wrote:
>> 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,
> James
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