Στις 2024-01-31 22:48, Nicholas Clark έγραψε:
Maria,
Apologies for the second email. I forgot that "Prepare files for
deposition" also merges the CCP4 formatted files into an MTZ. If I
recall correctly, I used "CONVERT2MTZ" in the command line to complete
the merging of the CCP4 files to generate the necessary MTZ for
deposition. Instructions can be found here:
https://www.ccp4.ac.uk/html/convert2mtz.html.
Best regards,
Nick Clark
On Tue, Jan 30, 2024 at 12:47 PM mdimarog <[email protected]>
wrote:
Dear all,
I am trying to deposit 2 structures to the PDBe, solved and refined
in
CCP4 (version 7), and checked in PRIVATEER as they have a lot of
sugars
in. To this end, I used "Prepare and validate files for deposition"
task, as I had previously (and succesfully) done. However, and in
spite
of switching to the latest CCP4 version (8.0.017), I keep getting
this
error message "adding_stats_to_mmcif_i2_gui:Error in wrapper Failed
to
add 204". I am using macOS Monterey, version 12.6.5.
Does anybody have an idea what is going wrong? If not, does anybody
know
a different way to submit the reflection data to the PDBe? For
example,
would this be somehow possible just using the output from Refmac and
AIMLESS? I wouldn't want to repeat the scaling/MR/refinement
procedure
because there are a lot of sugars there, quite difficult to built.
Many thanks in advance for your help!
Kind regards,
Maria
--
Maria Dimarogona
Assistant Professor
Department of Chemical Engineering
University of Patras
Greece
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--
Nicholas D. Clark (He/Him)
PhD Candidate
Malkowski Lab
University at Buffalo
Department of Structural Biology
Jacob's School of Medicine & Biomedical Sciences
955 Main Street, RM 5130
Buffalo, NY 14203
Cell: 716-830-1908
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Dear Nick,
Thank you very much for your input.
I finally ran aimless in the old CCP4 version, and uploaded the output
to the PDBe.
But I will keep your advice for future "troubles".
Kind regards,
Maria
--
Maria Dimarogona
Assistant Professor
Department of Chemical Engineering
University of Patras
Greece
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