You might consider using AnoDe (J. Appl. Cryst. 44 (2011) 1285-1287).
This program and its documentation are available via the SHELX homepage.
You will need a PDB file name.pdb of the native structure and a file
name_fa.hkl that contains the anomalous differences. You can use SHELXC
or XPREP to make this file but the easiest way is to run hkl2map and
pretend that you are going to solve a structure by SAD phasing. This in
turn requires a reflection data file XDS_ASCII.HKL from XDS or a .sca
file from HKL2000, Tim Gruene's mtz2sca or the Aimless option "output
polish unmerged" (as a processing option under "Integration").
Then you can run AnoDe by:
anode name
which produces a file that Coot can display as a map plus a lot of
useful information about the anomalous density.
George
On 08/29/2014 08:43 PM, Alexander Aleshin wrote:
Could anyone remind me how to calculate anomalous difference Fourier maps
using model-calculated phases? I was doing it by
(1) calculating PHcalc from a pdb file using Sfall, then
(2) merging PHcalc with Dano of experimental SFs, then
(3) calculating a map with Dano and PHcalc using FFT program of CCP4.
Now, I've read Z. Dauter's et all paper
http://mcl1.ncifcrf.gov/dauter_pubs/175.pdf, and it said that their anomalous
maps were calculated using (delF, PHcalc-90degrees). Why did they use -90
degrees? How does it relay to a (delF, phcalc) map?
Thank you for an advice.
Alex Aleshin
--
Prof. George M. Sheldrick FRS
Dept. Structural Chemistry,
University of Goettingen,
Tammannstr. 4,
D37077 Goettingen, Germany
Tel. +49-551-39-33021 or -33068
Fax. +49-551-39-22582
