[phenixbb] mmCIF in Phenix 1.14-3260

[Xavier Brazzolotto]

Dear Oleg,

I had the same issue lately (mmCIF not handled by PDB deposition system using Phenix 1.14.3260).
Is this issue has been resolved in a recent nightly ?

Many thanks

Xavier

> Le 29 nov. 2018 à 20:20, Oleg Sobolev <osobolev at lbl.gov> a écrit :
> 
> Dear Dominik,
> 
> Thank you for letting us know!
> 
> Would it be possible to send me (off-list) the 1.13 and 1.14 cif files for investigation along with the pdb file used for conversion. Also PDB deposition message would be helpful (if available). All files will be kept confidential.
> 
> Best regards,
> Oleg Sobolev.
> 
> On Thu, Nov 29, 2018 at 2:17 AM Dominik Oberthuer <dominik.oberthuer at desy.de <mailto:dominik.oberthuer at desy.de>> wrote:
> Dear all,
> 
> I recently found that phenix.refine in version 1.14-3260 generates 
> coordinate mmCIFs that the PDB deposition system can't handle.
> 
> After struggling with this for some time I used an installation of 
> Phenix 1.13-2998 I still have on my MacBook and used the 
> mmCIF/PDB-conversion tool from this version and had no more trouble with 
> uploading the mmCIF to the PDB.
> 
> Maybe it is worthwhile to check which changes from 1.13 to 1.14 might 
> have caused these issues.
> 
> Thanks!
> 
> Dominik
> 
> -- 
> Dr. Dominik Oberthür
> 
> CFEL - Center for Free-Electron Laser Science - DESY
> Coherent Imaging Division
> 
> Notkestrasse 85
> 22607 Hamburg
> Germany
> 
> phone: +49 (0)40 8998 6394
> dominik.oberthuer at cfel.de <mailto:dominik.oberthuer at cfel.de>
> 
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Xavier Brazzolotto, PhD
xavier.brazzolotto at chemdef.fr

Département de Toxicologie et Risques Chimiques
Unité Neurotoxiques
Institut de Recherche Biomédicale des Armées
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