Thanks Randy and Tim, I will concatenate multiple cif files and go ahead and throw in the unmerged original index reflections while I'm at it.
I did use a single mtz file, but with binary Rfree flags; perhaps that makes the difference. And thanks Vincent, I will look for that box to tick next time I use STARaniso. 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 On Wed, Sep 26, 2018 at 11:34 AM Kevin Jude <kj...@stanford.edu> 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 > > ######################################################################## To unsubscribe from the CCP4BB list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/webadmin?SUBED1=CCP4BB&A=1
