On Saturday 11 August 2007 21:41, Miller, Mitchell D. wrote:
> Hi Ethan,
>
> >I have been wanting a way to instruct refmac to accept a user-defined
> >f' term since about forever.
>
> According to Garib's latest release notes, a command was
> added to refmac 5.3.0015 and later to allow f' to be specified.
> I have not tried it myself yet.. see
> http://www.ysbl.york.ac.uk/~garib/refmac/data/refmac_news.html
> "Anomolous form factors
>
> anom formfactor [Name] [f'] [f'']
>
> It will modify form factor of the given atom and use f' part only"
<goes off to install a newer refmac version/>
Thanks,
Ethan
>
> Regards,
> -Mitch
>
> -----Original Message-----
> From: CCP4 bulletin board [mailto:[EMAIL PROTECTED] On Behalf Of Ethan Merritt
> Sent: Friday, August 10, 2007 9:20 AM
> To: CCP4BB@JISCMAIL.AC.UK
> Subject: Re: [ccp4bb] SAD: Refine against anomalous data
>
> On Friday 10 August 2007 04:53, Clemens Vonrhein wrote:
> > It should be trivial to put this into REFMAC too
> > (Garib!): just add cards like
> >
> > FPRIme <atom-type> <f'-value>
> >
> > so that a user can do
> >
> > FPRIme Se -4.5
> >
> > REFMAC then corrects C by the difference f'(CuKa)-(-4.5) (after
> > reading the f'(CuKa) from atomsf.lib).
> >
> > And suddenly all those partially substituted Se-MET are becoming 100%
> > substituted again ... a kind of 'in-silico expression system'.
>
> I heartily endorse this suggestion.
> I have been wanting a way to instruct refmac to accept a user-defined
> f' term since about forever.
>
> Failing that, it would be nice if the ccp4i interface to refmac had
> a slot for specifying an alternative ATOMSF file. As it is one has
> to edit the command script by hand in order to change ATOMSF.
>
> A follow-on request is that the entire scattering factor table,
> including such user-specified values, be dumped in the output
> cif and pdb files.
>
>
--
Ethan A Merritt
Biomolecular Structure Center
University of Washington, Seattle 98195-7742
