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
Actually, the merge script will create the superset of both reflection
data sets, so it won't delete reflections from one data set that are
not present in the other data set.
Once you have done the merge.inp script, you can use the make_cv
script to extend your test set while keeping your
A few years ago I did this by first using the solved structure to
generate a hypothetical (FCALC) data set to some rather optimistic
resolution limit (2A when I was stuck at 2.7), carrying out a random
Rfree selection on this FCALC set, and then dumping the FCALCs while
retaining the Rfree
