Hi Robert,

You can do this really easily in the PHENIX GUI with the reflection file editor.  If you want to use a command-line tool you can also use iotbx.r_free_flags_completion_simple.

All the best,

Tom T

On May 19, 2010, at 10:18 AM, David Cobessi wrote:

Hi Robert,
Using CCP4... ;-)  (maybe Freerflag) you can do it....
David

Robert Immormino wrote:

Hi,

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

refinement.input.xray_data.labels="i_obs,sigma"

refinement.input.xray_data.r_free_flags.label="R-free-flags"

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:

Thanks,

-bob

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David Cobessi
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Thomas C. Terwilliger
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Los Alamos National Laboratory
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