GooF = S = 2.250; Restrained GooF = 2.073 for 35220 restraints
R1(Free) = 0.1621 for 5654 Fo > 4sig(Fo) and 0.1789 for all 7934 data
R1 = 0.1257 for 107229 Fo > 4sig(Fo) and 0.1414 for all 150629 data
wR2 = 0.3181, GooF = S = 2.250, Restrained GooF = 2.073 for all data
Sigma-A = 0.9596 for reference set and 0.9664 for working set, ratio = 0.9930
R1 = 0.1414 for 150629 unique reflections after merging for Fourier
2) Scroll through your .lst file, the resultant R factors are in there
Summary of restraints applied in cycle 9
...
GooF = S = 7.804; Restrained GooF = 3.967 for 44823 restraints
Weight = 1 / [ sigma^2(Fo^2) + ( 0.1000 * P )^2 + 0.00 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3
RMS deviation from FLAT planes = 0.0412 for 5953 atoms
R1(Free) = 0.2517 for 700 Fo > 4sig(Fo) and 0.2526 for all 702 data
R1 = 0.2187 for 12763 Fo > 4sig(Fo) and 0.2192 for all 12796 data
wR2 = 0.4621, GooF = S = 7.804, Restrained GooF = 3.967 for all data
...
3) Generate a new .ins file from the .res file, the R and Rfree are listed in a remarked out section normally at the bottom of the new .ins file
4) In SHELXPRO, there is a utility (option S) where you provide the .fcf file from refinement and reflection and residual stats are broken down by resolution shell
Brad C Bennett
Postdoctoral Research Assistant
Department of Biochemistry,
Cellular and Molecular Biology
(BCMB)
University of Tennessee-Knoxville
865-974-3045
[EMAIL PROTECTED]
-------------- Original message from "pengpeng hao" <[EMAIL PROTECTED]>: --------------
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>
> Dear All
>
> Recently I use SHELXL to do refinement on a twinned protein structure, but from
> the results of SHELXL I can't find
> Rfree and Rwork value, so I don't know how well my protein structure is after
> doing refinement in SHELXL.
> Does anybody can tell me where the Rfree and Rwork is?
> Thanks in advantce!!!
>
> Best Regards
> Hao
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