Dear Mirek,
it is a stubborn myth the Free-R flags need to be conserved. You can
simply regenerate a new set of flags. This does not compromise the free
F-value. This is based on what I would call Tickle's conjecture, even
though with one of his latest emails on the ccp4bb, where he explained
this in an extremely beautiful manner, it is not a conjecture anymore,
rather a corollary.
It is sad that even some well established crystallographers stick to
said myth.
Best regards,
Tim
cc ccp4bb for information
Am 25.06.2019 04:09, schrieb Cygler, Miroslaw:
Hi Phenixers,
I have copied mtz file to a new file with a lower resolution limit
using the "Reflection file editor” tool. I copied all arrays to the
output file. When I attempted to continue refinement with the new mtz
file, a message appears saying that there are no R-free flags in the
mtz file. Yet, the new file contains the R-free-flags column but the
values are inverted, 1 is changed to 0 and 0 is changed to 1. In the
output option dialog the box “Preserve original flag values” was
checked.
How to fix this?
Thanks,
Mirek
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Tim Gruene
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Faculty of Chemistry
University of Vienna
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