[ccp4bb] refmac and coot library file creation difficulty

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CCP4bb <-- 1999 <-- November 1999 <-- 30 November 1999

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Subject: Beamtime at Cornell High Energy Synchrotron Source
From: Marian Szebenyi dms35 {- at -} CORNELL {- dot -} EDU
Date: 2009-06-02

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From: "Lesburg, Charles" charles {- dot -} lesburg {- at -} SPCORP {- dot -} COM
Date: 2009-06-02

Subject: refmac and coot library file creation difficulty
From: James Murphy james {- dot -} murphy {- at -} YALE {- dot -} EDU
Date: 2009-06-02

I need to model in tetrachloroaurate molecules into a structure, from our
heavy atom soak of Potassium tetrachloroaurate.

I created a pdb file by using chemdraw and exporting as an *.sdf and opening
in pymol and saving as a *.pdb (attached)

I let refmac create a library file (also attached) that coot does not
recognize.

Also, coot does not draw bonds between the atoms.

Also, refmac, even with its own library file, moves the Cl atoms too close
and too far from the Au atom.

It should be a planar molecule.

Is there a better way to create a refmac *.cif file?

The dunded prodrg server cannot handle Au atoms.

I chose TCU as the monomer name as it does not occur in the refmac monomer
libararies.

Thanks

CCP4bb navigation

CCP4bb <-- 1999 <-- November 1999 <-- 30 November 1999

Previous message:
Subject: Beamtime at Cornell High Energy Synchrotron Source
From: Marian Szebenyi dms35 {- at -} CORNELL {- dot -} EDU
Date: 2009-06-02

Next message:
Subject: Survey: crystallography lab LIMS
From: "Lesburg, Charles" charles {- dot -} lesburg {- at -} SPCORP {- dot -} COM
Date: 2009-06-02