There are many ways of course to do this..
But if you are using the CCP4 GUI, refmac refinement it is a 2 step process.
CAD to add the DANO SIGDANO columns from the input data back into the
refmac output
fft
Select anomalous map
Use DANO SIGDANO PHIC FOM asinput
Switch on the peak search
Read that pdb into coot and check that the highest peaks are on
anomalous scatterers - you usually find the S are visible too..
If the data is reasonable I do it routinely to verify results - are
the SO4s really sulfates etc etc..
Eleanor
On 11/26/2011 11:18 AM, George Sheldrick wrote:
Dear Yuri,
The new program ANODE (J.Appl.Cryst. (2011) 44, 1285-7, Open Access) is
designed for this and is very simple to use. It may be downloaded from
the SHELX beta-test server (please email me if you require downloading
intructions).
George
On 11/26/2011 06:05 AM, Yuri Pompeu wrote:
Hi Boaz,
Yes indeed, the phosphate group of the molecule looks quite beautiful
at 1.17A and it has a really big peak 18sigma!
Is there a utility for calculating anomalous maps, or is it simply an
option in the refinement program?
