Hi Clemens,
I was aware of these possibilities with autoprocess and buster combination but
this is a very neat and useful explanation, many thanks.
The case I’m dealing most often these days with our users is when the raw data
are from staraniso (ie mmcif available) and the refined mtz is
Dear Dom,
On Fri, Jan 14, 2022 at 10:56:32PM +, Dom Bellini wrote:
> Thanks for your inputs. I wonder why the PDB doesn’t allow to submit
> two separate mtz files,
Ideally, these would actually be mmCIF files since MTZ files (1) can not hold
all meta data a PDBx/mmCIF compatible file could
Hi Marcin,
Thanks for your inputs. I wonder why the PDB doesn’t allow to submit two
separate mtz files, one from data processing and one from refinement with map
coefficients. It would be very straightforward for depositions. I guess there
must be a valid reason for not allowing that.
BW,
Then I'm afraid you'd need to first use CAD to combine both mtz files
(merged intensities and map coefficients) into one merged mtz file.
Or perhaps there is a better way - I don't know. Perhaps ccp4i2 and
Ccp4 Cloud can combine MTZ files.
I'll think about supporting multiple merged MTZs in
Hi Marcin,
This is very helpful, thanks a lot. Ezra and Jasmine from wwPDB have
also replied just to me that they will send me a work around asap; if it
will differ from your method I will post it.
Can I please also ask you would be the best way to proceed if I would
like to combine, as
Dear Dom,
you can upload only a single data file to OneDep.
Currently, if you want to deposit unmerged data with extensions
introduced in 2021 (importantly, these extensions include image
numbers and rotation angles) and if the software that you use doesn't
output such ready-to-use files, you
Dear Jasmine,
But can we now upload two mtz/mmcif files now for the structure factors?
as in, the one from the processing software containing the raw data, as
well as the one with the weighted amplitudes and the phases from
Refinement software? Or do we still have to use CAD to create a
Dear all,
Extensions to the PDBx/mmCIF dictionary for reflection data with
anisotropic diffraction limits, for unmerged reflection data, and for
quality metrics of anomalous diffraction data are now supported in OneDep.
In October 2020, a subgroup of the wwPDB PDBx/mmCIF Working Group
Extensions to the PDBx/mmCIF dictionary for reflection data with
anisotropic diffraction limits, for unmerged reflection data, and for
quality metrics of anomalous diffraction data are now supported in OneDep.
In October 2020, a subgroup of the wwPDB PDBx/mmCIF Working Group
