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Re: [ccp4bb] DANO from PDB
 

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CCP4bb <-- 2007 <-- June 2007 <-- 07 June 2007
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Subject: DANO from PDB
From: Santosh Panjikar panjikar {- at -} EMBL-HAMBURG {- dot -} DE
Date: 2007-06-07 		Next message:
Subject: Re: DANO from PDB
From: "George M {- dot -} Sheldrick" gsheldr {- at -} SHELX {- dot -} UNI-AC {- dot -} GWDG {- dot -} DE
Date: 2007-06-07


Subject: Re: DANO from PDB
From: Eleanor Dodson ccp4 {- at -} YSBL {- dot -} YORK {- dot -} AC {- dot -} UK
Date: 2007-06-07
Santosh Panjikar wrote:
> Hi all,
>
> Does anybody have a program which can calculate anomalous differences or
> F+ and F- from a refined structure at given wavelength and resolution ?
>
> Thanks
> Santosh
>
>
> Santosh Panjikar, Ph.D. panjikar@embl-hamburg.de
> Staff Scientist
> EMBL Hamburg outstation http://www.embl-hamburg.de/~panjikar/
> DESY, Notkestrasse 85 Tel.:+49-40-89902-141
> 22603, Hamburg, Germany Fax: +49-40-89902-149
>
>
>
You can do it with a bit of jigery-hokery

Calculate FC1/PHIC1 for tthe model with the anomalous scatters.
Then calculate FC2/PHIC2 from the anomalous scatterers

Then add together
FC1 and FC2 with appropriate complex multipliers - sftools will do that
or look at

CCP4 documentation for:
*mtzMADmod hklin* /foo_in.mtz / * hklout * /foo_out.mtz/
[Keyworded input ]


DESCRIPTION

When anomalous data is present, the program TRUNCATE
outputs both the columns
F+/F- (structure factor amplitudes for hkl and its Friedel mate -h-k-l)
and the columns F/D (mean structure factor amplitude and anomalous
difference), amongst others. However, in some cases, an MTZ file may
only contain one, and it may be necessary to derive the other. That is
the purpose of mtzMADmod.
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