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Re: [ccp4bb] setting occupancy for disordered water

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CCP4bb <-- 1999 <-- November 1999 <-- 30 November 1999
Previous message:
Subject: Re: REFMAC Riding Hydrogens
From: Paul Smith paul {- at -} PALADINSCIENTIFIC {- dot -} COM
Date: 2012-03-07
Next message:
Subject: Re: REFMAC Riding Hydrogens
From: Tim Gruene tg {- at -} SHELX {- dot -} UNI-AC {- dot -} GWDG {- dot -} DE
Date: 2012-03-07


Subject: Re: setting occupancy for disordered water
From: Tim Gruene tg {- at -} SHELX {- dot -} UNI-AC {- dot -} GWDG {- dot -} DE
Date: 2012-03-07

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Dear ARKO,

you can edit the PDB file by doubling the line of the respective water,
assign the the "Alternate location indicator" (column 17) to 'A' and 'B'
(see e.g. http://www.wwpdb.org/documentation/format33/sect9.html#ATOM),
and change the coordinates from 'B' to the second peak.

Make sure that the water is not near a symmetry axis - there are often
artefact of density near symmetry elements.

Tim

On 03/07/2012 02:20 PM, arka chakraborty wrote:
> Hi all,
>
> I am having a structure where there is a disordered water .I have fixed one
> water into the density, yet there is a positive density about 1.6 ang away.
> I want to put in another water and attribute 0.50 occupancy to each of the
> the waters while attributing them to one water in reality. I would like to
> know how to modify the pdb so that phenix.refine accepts it.
>
> Thanks in advance,
>
> Regards,
>
> ARKO
>

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

GPG Key ID = A46BEE1A

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CCP4bb navigation

CCP4bb <-- 1999 <-- November 1999 <-- 30 November 1999
Previous message:
Subject: Re: REFMAC Riding Hydrogens
From: Paul Smith paul {- at -} PALADINSCIENTIFIC {- dot -} COM
Date: 2012-03-07
Next message:
Subject: Re: REFMAC Riding Hydrogens
From: Tim Gruene tg {- at -} SHELX {- dot -} UNI-AC {- dot -} GWDG {- dot -} DE
Date: 2012-03-07



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