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Tim – It’s a macromolecule with a small molecule ligand so yes I believe you are right I don’t need checkCIF..

Phil – Yes I think this is the case.

I was just following this journal’s submission guide and they only had one heading for crystallographic data and it’s for small molecules only, they don’t seem to have any requirements for macromolecular structures. I think this and my general ignorance on this is the source of my confusion. I haven’t published a protein structure before and I wanted to make sure there weren’t any issues because I did not include enough information.

Thank you everyone for taking the time to help me out! I think this is resolved.

Daniel Moss

From: CCP4 bulletin board <[log in to unmask]> On Behalf Of Tim Grüne
Sent: Friday, September 14, 2018 12:04 PM
To: [log in to unmask]
Subject: [ccp4bb]

Dear Daniel,
Did you solve the structure of a small molecule, or do you have a small molecule ligand as part of a protein/ macromolecular complex? In the latter case you don't need checkCIF.
Best,
Tim

On September 14, 2018 5:43:48 PM GMT+02:00, "Moss, Daniel L" <[log in to unmask]> wrote:

They say for small molecules they want IUCr's CheckCIF validation report. I think you're on to something and that I may be mistaken. This is probably not for protein structures and the PDB validation report is likely enough. I think I will email the journal and confirm. Thanks for the help!

Daniel Moss

-----Original Message-----
From: Paul Emsley <[log in to unmask]> 
Sent: Friday, September 14, 2018 10:23 AM
To: Moss, Daniel L <[log in to unmask]>; [log in to unmask]
Subject: Re: [ccp4bb]

On 14/09/2018 15:50, Moss, Daniel L wrote:

 
 I am trying to generate a checkCIF report for a publication submission and I am not having any luck.


That's the wrong sort of cif check :-/

 The journal I'm submitting to requires a checkCIF report.


If so, they are wrong to do so - or you might be trying to submit to the wrong journal.  To be clear, do they need checkCIF or cif validation?

Paul.

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