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
