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 original test set
selection.
If you continue to have trouble, please contact me directly with more
details.
Axel Brunger
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.
--
Axel T. Brunger
Investigator, Howard Hughes Medical Institute
Professor of Molecular and Cellular Physiology
Stanford University
Web: http://atb.slac.stanford.edu
Email: [EMAIL PROTECTED]
Phone: +1 650-736-1031
Fax: +1 650-745-1463
