Re: [ccp4bb]: refmac5 with new ligands

[Garib Murshudov <garib@ysbl.york.ac.uk>]

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Huiying Li wrote:

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>
> I ran refmac5 on a protein struture refinement with a new ligand
> involved. I have created library file for the ligand through refmac5
> (new.lib) and read it in using LIBIN keyword. However, refmac5 kept
> stopping after checking through the new ligand with message:
>
> New ligand has been encountered. Stopping now
>
> even though I have included both keywords, MAKE CHECK 0 and MAKE
> NEWLigands Noexit, in the input script. Am I still missing something that
> would make refmac5 accept the new ligands?
>
> Helps appreciated.
>

When you create new ligand description first thing should be done is

to check descriotion carefully. I found using sketcher (ccp4i) helps.

Then if you are satisfied you use refmac5 with

MAKE CHECK NONE

Then it should work

Regards

Garib

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Garib N. Murshudov, Chemistry Department, University of York, U.K.
Tel: Home +44 (1904) 42 62 87, work:  +44 (1904) 43 25 65
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