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
R
Not that Phaser needs my approval, but I recently did exactly what
Randy recommended and it really found basically all of the S and Cl
sites, with data at resolution 2.2 Ang and wavelength 0.979 Ang, too.
I also played a bit with the sigma cutoff for adding new sites so that
the stronger sites (Se
Dear Yuri,
In addition to the other good options that have been presented, you can use
the log-likelihood gradient maps in Phaser to find anomalous scatterers. We
find this to be very sensitive, and it has the advantage of being iterative
(i.e. when you find some anomalous scatterers, this imp
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:
H
Hi Yuri,
On Fri, Nov 25, 2011 at 9:05 PM, Yuri Pompeu wrote:
>
> Is there a utility for calculating anomalous maps, or is it simply an
> option in the refinement program?
>
phenix.refine, for example, always outputs Fourier map coefficients for
anomalous difference map if input input data contai
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?
Hi,
You could calculate an anomalous difference map using your current phases and
see whether you see any peaks around the atoms you suspect are Cl, S or P
(although the latter should have a clear tetrahedral geometry, certainly at
your resolution). It all depends of course on the wavelength at
