Re: [ccp4bb] Cavity filling

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Subject: Re: Lots of noise in structure
From: "Mark J {- dot -} van Raaij" mark {- dot -} vanraaij {- at -} USC {- dot -} ES
Date: 2010-01-06

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From: Rob vanMontfort Rob {- dot -} vanMontfort {- at -} ICR {- dot -} AC {- dot -} UK
Date: 2010-01-06

Subject: Re: Cavity filling
From: Tim Gruene tg {- at -} SHELX {- dot -} UNI-AC {- dot -} GWDG {- dot -} DE
Date: 2010-01-06

If I remember correctly, arp/warp and/or phenix/resolve can do something
of that kind. Did you check the documentation of these programs?

Tim

--
Tim Gruene
Institut fuer anorganische Chemie
Tammannstr. 4
D-37077 Goettingen

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On Wed, 6 Jan 2010, Simon Kolstoe wrote:

> Dear ccp4bb
>
> A structure I have recently finished has a cavity with four waters in it. I
> am wondering if I might be able to fit a small molecule in the same place.
> Does anyone know a way of making some type of map of this cavity and then
> searching through a small molecule library to see what might fit in it (I'm
> guessing there is commercial software that will do this however I am after
> something without large financial commitments!)?
>
> Thanks,
>
> Simon

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

Previous message:
Subject: Re: Lots of noise in structure
From: "Mark J {- dot -} van Raaij" mark {- dot -} vanraaij {- at -} USC {- dot -} ES
Date: 2010-01-06