RE: [ccp4bb]: Arsenic for Refmac5?

["Frank Vondelft" <Frank.Vondelft@syrrx.com>]

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Hi Ben

Did you make sure your atom name is properly aligned? i.e. compared to
c-alpha:
			" CA "
you should have
			"AS  " 
and not 
			" AS "

The first two places denote the element, the last two are just labels.
So 'AS  ' is arsenic, but ' AS ' is an as yet undetected element,
probably with Z > 118.  

Well, maybe that's not your problem, but it usually is.  Similarly, not
naming your solvent atoms ' W01' etc tends to improve the R-factor. 

phx.



> -----Original Message-----
> From: Ben Sandler [mailto:sandler@msg.ucsf.edu]
> Sent: Friday, September 13, 2002 12:41 PM
> To: ccp4bb@dl.ac.uk
> Subject: [ccp4bb]: Arsenic for Refmac5?
> 
> 
> ***  For details on how to be removed from this list visit the  ***
> ***          CCP4 home page http://www.ccp4.ac.uk         ***
> 
> I'm working on refining a structure containing arsenic atoms, but
> Refmac5 doesn't seem to recognize the atoms in the pdb file, 
> even though
> the atom name ("AS") is, so far as I can tell, the same one 
> for arsenic
> in the library.  I get the following error message:
> 
> Refmac_5.1.24:   No match for full atom ID - subtract one character
> 
> What can I do to fix this?
> 
> -Ben
> 
>


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