[phenixbb] how to extend R-free set

Robert Immormino immormino at gmail.com
Wed May 19 09:09:04 PDT 2010


Hopefully I'm just missing something obvious....

I'm trying to copy the Rfree set from an old set of data, to a new
mutant structure....and extend to higher resolution.

I've tried:

phenix.reflection_file_converter old.mtz --label="R-free-flags"
new.sca --label="i_obs,sigma" --mtz new.mtz

and several other combination, but I am still failing to get phenix to
read multiple data files and output the desired mtz.  I can get just
the Rfree flags or the I and SigI, but not both.

I also tried with phenix.refine

phenix.refine --dry-run old.pdb old.mtz new.sca ligands.cif

This seems closer, but I get the error:

Sorry: R-free flags not compatible with F-obs array: missing flag for
492 F-obs selected for refinement:


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