I agree with Gerard. It would be much better in many ways to generate a
separate file of Free R flags for each crystal form of a project to some
high resolution that is unlikely to ever be exceeded eg 0.4 A that is a
separate input file to refinement rather than in the mtz.
The generation of this free set could ask some questions like is the
data twinned, do you want to extend the free set from a higher symmetry
free set. eg C2 rather than C2221 (symmetry is close to the higher
symmetry but not perfect- seems to happen not infrequently).
Could some judicious selection of sets of related potentially related
hkls work as a universal free set????? (Not thought this through fully)
This would get around practical issues like I had yestserday in refining
in "another well known package" where coot drew the map as if it was 0.5
A data even though there were only observed data to 2.1 the rest just
being a hopelessly overoptimistic guess of the best ever dataset we
might collect.
I agree you CAN do this with current software- it is just not the path
of least resistance, so you have to double check your group are doing this.
Best wishes
Nick
--
Prof Nicholas H. Keep
Executive Dean of School of Science
Professor of Biomolecular Science
Crystallography, Institute for Structural and Molecular Biology,
Department of Biological Sciences
Birkbeck, University of London,
Malet Street,
Bloomsbury
LONDON
WC1E 7HX
email n.k...@mail.cryst.bbk.ac.uk
Telephone 020-7631-6852 (Room G54a Office)
020-7631-6800 (Department Office)
Fax 020-7631-6803
If you want to access me in person you have to come to the crystallography
entrance
and ring me or the department office from the internal phone by the door
