SHELX is much older than the free R so this was added as an afterthought, and unfortunately I did not think of calculating R-free for just the outer resolution shell. There isn't an easy way of doing this without some programmeing effort. I also think that it is NOT a good idea, in the outer resolution shell you may only about 100 reflections in your free R set, so the free R value will have a very large esd and so could be misleading.
George Prof. George M. Sheldrick FRS Dept. Structural Chemistry, University of Goettingen, Tammannstr. 4, D37077 Goettingen, Germany Tel. +49-551-39-3021 or -3068 Fax. +49-551-39-2582 On Mon, 8 Oct 2007, Oliv Eidam wrote: > 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 > >
