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CCP4BB  May 2012

CCP4BB May 2012

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Subject:

Re: Covert Structure Factor to mtz

From:

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Reply-To:

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Date:

Fri, 18 May 2012 08:52:36 +0000

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text/plain (36 lines)

But that's not what Paul said. I am sure we all agree the information _should_ be there, but I took Paul to mean that it _is_ there.

If I look at PDBe for 2gs7, go to Downloads and Structure Factors, then the cell and symmetry is _not_ there.
If I go to RCSB, and click on Structure Factors on the RHS, same file, and cell/symm is _not_ there.

1f9j is another example. Really, there are lots. I am not going to report them all...

There was also (last time I looked) a number of entries that had a CRYST1 card included in a cif comment section.

Cheers
Martyn

From: CCP4 bulletin board [mailto:[log in to unmask]] On Behalf Of Jon Agirre
Sent: 18 May 2012 09:34
To: ccp4bb
Subject: Re: [ccp4bb] Covert Structure Factor to mtz

I completely agree with Paul. That information could even be enclosed by two commentary sections (i.e. '# Added by wwPDB mm-dd-yyyy hh:mm' and '####################') to highlight the changes.

Jon
2012/5/18 Paul Emsley <[log in to unmask]<mailto:[log in to unmask]>>
On 17/05/12 20:16, [log in to unmask]<mailto:[log in to unmask]> wrote:
Reflection cif files from the PDB do not always have cell and symmetry information in them, particularly the older ones, and it sounds like this is your case.

My understanding is that these days they should have - and if you find such examples, they should be reported to the wwPDB authorities.

Paul.



--
Dr. Jon Agirre
Postdoctoral Scientist - Protein and
Virus X-ray Crystallography Group
Biophysics Unit (CSIC-UPV/EHU)
+0034946013357

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