1) Convert the CNS protein alone reflection file to an mtz file with
FreeR flags labelled
2) Convert ligand data to myz file - easiest to use the IMPORT scaled
data tool in Data Processing module if you have a *.sca file.
Say you want to import FreeR flag from another mtz file (the
protein-alone one)
Then you will get the protein-alone FreeR flags plus an extended set for
the new data
Then convert the new ligand mytz back to CNS format
Eleanor
Florian Brückner wrote:
Dear colleagues,
I have a dataset form a protein-ligand complex. I want to use the same
Rfree test set for refinement as used for the protein alone. How can I
extract the test set from the CNS reflection file of the protein-alone
dataset (created with make_cv) to use it with the protein-ligand data.
I tried CNS program "merge" but obviouly reflections which are missing
in the protein-alone reflection file (because they were rejected
during scaling) are also eliminated in the merged output file. This
way I am loosing some of the data. Does anyone have a better idea?
Thanks,
Florian.
