[phenixbb] how to extend R-free set
David.Cobessi at ibs.fr
Wed May 19 09:18:57 PDT 2010
Using CCP4... ;-) (maybe Freerflag) you can do it....
Robert Immormino wrote:
> 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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