Dear Kevin,
you can concatenate mmCIF files, and they still remain valid, i.e. you prepare
two independent mmCIF files and stich them together one after the other. Every
mmCIF file starts with "data_" followed with a unique word as identifier.
Extraction tools usually have a keyword for which data block you want to
extract.
That should be the cleanest way to deposit your data, as each block can have
its own description.
Best,
Tim
On Wednesday, September 26, 2018 8:34:47 PM CEST Kevin Jude wrote:
> I am preparing to deposit several structures that I refined against
> anisotropic data that I truncated with STARANISO. I will of course be
> depositing the original data with spherical resolution limits, but it seems
> that I should also deposit the ellipsoidally truncated data that I actually
> refined against. To be clear, these are the same dataset but in the second
> case the unmerged reflections have been rescaled and I/SIGIs that fall
> outside the ellipsoid are set to empty values. I have a technical problem
> with preparing the mmcif and a broader question about presenting the data.
>
> I've tried to create an mmcif file from my mtz using
> http://sf-tool.wwpdb.org, treating the two sets of I/sigI as two datasets.
> For some reason, in the output file the test set flags are reversed for the
> second "dataset" (whichever I choose to be second); ie, o becomes f and f
> becomes o. This is a technical problem that I can correct with a text
> editor, but still irritating.
>
> More importantly, is there a way to distinguish in the file between the
> spherically complete dataset and the truncated dataset that was used in
> refinement in a way that is useful to future users? I have not worked with
> mmcif before and am not sure what column names are permissible, nor what
> would be recognizable to other users or software. I'm interested to hear
> the thoughts and experiences of the community on this.
>
> Best wishes
> Kevin
>
> --
> Kevin Jude, PhD
> Structural Biology Research Specialist, Garcia Lab
> Howard Hughes Medical Institute
> Stanford University School of Medicine
> Beckman B177, 279 Campus Drive, Stanford CA 94305
> Phone: (650) 723-6431
>
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