[ccp4bb] Problem on creating a new monomer

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CCP4bb <-- 2007 <-- May 2007 <-- 07 May 2007

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Subject: Re: heavy metal labelled GTP derivatives
From: William Scott wgscott {- at -} CHEMISTRY {- dot -} UCSC {- dot -} EDU
Date: 2007-05-07

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Date: 2007-05-07

Subject: Problem on creating a new monomer
From: XJ XJ nesky_jia {- at -} YAHOO {- dot -} COM {- dot -} CN
Date: 2007-05-07

Hi there,
I am trying to build a new ligand that I need to put
into my structure. The problem I have right now is
that, after regularising the molecule, a six-member
ring always flip to the opposite orientation (the
electron density map is defintely telling me which way
the six-membered ring should go). I tried to fix it
in turbo, but afterwards I cannot do refinememt of the
fixed structure using refmac. The refmac log file
said that all the atoms did not exist in the energetic
library file---enre_lib.cif. Since this molecule is a
totally new compound, I could not find anything close
enough in the existing library. I'm now kind of stuck
on this part. How can I get around this one?
My other question is: are we not allowed to do much
modifications to the ligand in turbo after we finished
building and regularising it in the monomer sketcher?

Thanks a lot!
Xiaofei

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CCP4bb navigation

CCP4bb <-- 2007 <-- May 2007 <-- 07 May 2007

Previous message:
Subject: Re: heavy metal labelled GTP derivatives
From: William Scott wgscott {- at -} CHEMISTRY {- dot -} UCSC {- dot -} EDU
Date: 2007-05-07

Next message:
Subject: Alternate space groups for MR in Beast
From: "Edward A {- dot -} Berry" EABerry {- at -} LBL {- dot -} GOV
Date: 2007-05-07