It is actually possible to calculate R(free) with SHELXL for the outer
most resolution shell. Gabor Bunkoczi indicated the solution and I
forward it here to the public:
- Rename the .res file of the last refinement run to .ins
- adjust the CGLS parameter in the .ins file to 0 -1 (Zero refinement
age -----
> From: "George M. Sheldrick" <[EMAIL PROTECTED]>
> Date: Monday, October 8, 2007 11:16
> Subject: Re: [ccp4bb] Rfree statistics in SHELXL
> To: CCP4BB@JISCMAIL.AC.UK
>
> > SHELX is much older than the free R so this was added as an
> > afte
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
re
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
st
