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
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
(F4SIG(F)) :
REMARK 3 TOTAL NUMBER OF REFLECTIONS (F4SIG(F)) : 35043
Best wishes,
Boaz
- Original Message -
From: George M. Sheldrick [EMAIL PROTECTED]
Date: Monday, October 8, 2007 11:16
Subject: Re: [ccp4bb] Rfree statistics in SHELXL
To: CCP4BB
