Dear all,
I used SHELXL for anisotropic structure refinement of high-resolution
data (1.3 Angstroem) and a reviewer asked me to include refinement
statistics for the outer most resolution shell in the crystallographic
table. While R-factors for the outer most resolution shell belong to the
standard output in REFMAC or CNS, it seems to me that SHELXL calculates
R-factors only for reflections of the work set. I also noticed that test
reflections are missing in the structure factor file (.fcf file)
generated by shelxpro, preventing me to use the [S] or [L] options in
shelxpro to calculate R(free) statistics.
Is it simply not possible to calculate the R(free) factor for the outer
most shell after SHELX refinement? Or is there a problem with my SHELX
program?
Many thanks for your answers and suggestions,
Oliv
--
Oliv Eidam
Department of Biochemistry
University of Zurich
Winterthurerstrasse 190
8057 Zurich, Switzerland
Phone: 0041-44-635-6563
Email: [EMAIL PROTECTED]
Web: http://www.bioc.uzh.ch/gruetter
NCCR: http://www.structuralbiology.ethz.ch
