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"
Regards,
-Mitch
-----Original Message-----
From: CCP4 bulletin board [mailto:[log in to unmask]] On Behalf Of Ethan Merritt
Sent: Friday, August 10, 2007 9:20 AM
To: [log in to unmask]
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 Courier Deliveries: 1959 NE Pacific
Dept of Biochemistry
Health Sciences Building
University of Washington - Seattle WA 98195-7742
|