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> -Original Message-----
> From: CCP4 bulletin board [mailto:CCP4BB@JISCMAIL.AC.UK] On
> Behalf Of Martyn Symmons
> Sent: 22 June 2015 23:39
> To: CCP4BB@JISCMAIL.AC.UK
> Subj
smithkline>
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> -Original Message-----
> From: CCP4 bulletin board [mailto:CCP4BB@JISCMAIL.AC.UK
> ] On Behalf Of Martyn Symmons
> Sent: 22 June 2015 23:39
> To: CCP4BB@JISCMAIL.AC.UK
> Subject: Re: [ccp4bb] [Fwd: Re: [ccp4bb] FW:
board [mailto:CCP4BB@JISCMAIL.AC.UK] On Behalf Of Martyn
Symmons
Sent: 22 June 2015 23:39
To: CCP4BB@JISCMAIL.AC.UK
Subject: Re: [ccp4bb] [Fwd: Re: [ccp4bb] FW: New ligand 3-letter code
(help-7071)]
Well the problem is there is a lot more to a ligand than PDB coordinates -
little things li
Well the problem is there is a lot more to a ligand than PDB
coordinates - little things like bond orders... In addition people can
publish ligands with atoms for which they have no density - so
zero-occupancy is allowed too. So who should get priority - the group
who publishes a ligand first, or t
I can't imagine a journal doing that can you? When I work on my
supplementary material in a paper I don't expect that the journal will
take a bit out and publish it separately to support the work of my
competitors. Not out of spite that I was beaten - but because I don't
want to take the respon
Miri raises important points about issues in the PDB Chemical
Component Dictionary - I think part of the problem is that this is
published completely separately from the actual PDB - so for example I
don't think we have an archive of the CCD for comparison alongside the
PDB snapshots? This makes it
Sun., June 21st 2015
Good evening,
adding several general points to the thread.
(1) Fundamentally PDB unlike other chemical databases
insists that all equal structures should have the same 3-letter
code and the same atom names - obviously for amino acids and say ATP.
(1.1) Needless to say t
