If it's not implemented already, I'd love to see a command line utility to do this. F On May 19, 2010, at 10:13 AM, Pavel Afonine wrote:
Hi Bob,
you can use "Reflection file editor" for this. It is available from PHENIX GUI. I'm not sure if the corresponding command line option exists, Nat knows this better.
Pavel.
On 5/19/10 9:09 AM, 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 _______________________________________________ phenixbb mailing list [email protected] http://phenix-online.org/mailman/listinfo/phenixbb
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