[ccp4bb] Rfree statistics in SHELXL

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Date: 2007-10-08

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Subject: Re: Rfree statistics in SHELXL
From: "George M {- dot -} Sheldrick" gsheldr {- at -} SHELX {- dot -} UNI-AC {- dot -} GWDG {- dot -} DE
Date: 2007-10-08

Subject: Rfree statistics in SHELXL
From: Oliv Eidam eidamo {- at -} BIOC {- dot -} UNIZH {- dot -} CH
Date: 2007-10-08

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: eidamo@bioc.uzh.ch
Web: http://www.bioc.uzh.ch/gruetter
NCCR: http://www.structuralbiology.ethz.ch

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CCP4bb <-- 2007 <-- October 2007 <-- 08 October 2007

Next message:
Subject: Re: Rfree statistics in SHELXL
From: "George M {- dot -} Sheldrick" gsheldr {- at -} SHELX {- dot -} UNI-AC {- dot -} GWDG {- dot -} DE
Date: 2007-10-08