Re: [ccp4bb] elbow and compound library

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

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Subject: Announcement: Fragment Screening Library for X-ray Crystallography
From: John Badger jbadger1 {- at -} SAN {- dot -} RR {- dot -} COM
Date: 2009-03-03

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From: "Oganesyan, Vaheh" OganesyanV {- at -} MEDIMMUNE {- dot -} COM
Date: 2009-03-03

Subject: Re: elbow and compound library
From: "William G {- dot -} Scott" wgscott {- at -} CHEMISTRY {- dot -} UCSC {- dot -} EDU
Date: 2009-03-03

The compound is spelled lightly differently to what you wrote, so
check to see if this is the right thing.

HTH,

Bill

On Mar 3, 2009, at 11:17 AM, Eric Liu wrote:

> Hi All,
>
> I downloaded a stausporine PDB file and used elbow to generate the
> cif file
> for my ccp4 refinement. It gave the following error message:
>
>
> 0:00 Bondise Bondise Bondise Bondise Bondise Bondise Bondise Bondise
> Bondise
> B
>
> Failed to determine the bonding of a fragment of the molecule.
>
> PDB file elbow.stau_pdb.001.pdb written.
> Bonding file elbow.stau_pdb.001.bonding.py written.
>
> Edit bonding file to reflectALTERNATIVELY
>
> Re-run eLBOW with the --reel option and the molecule wil be loaded
> into REEL. Edit the bonds and save the results as "fixed.cif" to
> allow eLBOW to load the bonding. the desired bond.
>
>
>
> I guess stausporine was quite complicated molecule. How do I rerun
> the elbow
> with reel option? What other programs you can use to generate compound
> library file?
>
>
> Thanks!
>
> Eric

CCP4bb navigation

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

Previous message:
Subject: Announcement: Fragment Screening Library for X-ray Crystallography
From: John Badger jbadger1 {- at -} SAN {- dot -} RR {- dot -} COM
Date: 2009-03-03

Next message:
Subject: shape complementarity calculations
From: "Oganesyan, Vaheh" OganesyanV {- at -} MEDIMMUNE {- dot -} COM
Date: 2009-03-03