or unknown hetero compounds.-UNX
is for unknown solo atoms.-DN id for unknown deoxy nucleotide. Cheers,Robbie
Date: Fri, 17 Jun 2011 12:22:50 +0100
From: twom...@globalphasing.com
Subject: Re: [ccp4bb] Follow-up: non-waters among structured solvent atoms
To: CCP4BB@JISCMAIL.AC.UK
On 16 Jun 2011
On 16 Jun 2011, at 17:19, Pavel Afonine wrote:
> Hi,
>
> On Thu, Jun 16, 2011 at 7:49 AM, Jan Dohnalek wrote:
>
> Modeling more UNKNOWN atoms might be the future for these cases?
>
> one needs to specify chemical element type in 77-78 position, otherwise these
> records are useless.
But if
Hi,
On Thu, Jun 16, 2011 at 7:49 AM, Jan Dohnalek wrote:
>
> Modeling more UNKNOWN atoms might be the future for these cases?
>
one needs to specify chemical element type in 77-78 position, otherwise
these records are useless. Example:
http://www.rcsb.org/pdb/files/3GR4.pdb
HETATM15389 UNK U
We often fight these questions when "various ligands" bind to our proteins.
Generally, even if we know it's not water but an unidentified ligand
which cannot be properly modeled or we are not brave enough to place
it in the density we leave majority of the density uninterpreted but
DO model a few w
Thank you everyone for your replies. The Nayal & Di Cera (1996)
paper may be what I had in mind. I was looking for some estimate of
how often water atoms are placed in protein models where they do not
belong, and I expected a relatively high percentage. Simply
extrapolating from the 0.01% water <->
