[phenixbb] increase in Rwork and Rfree going from 1.13 to 1.14
Pavel Afonine
pafonine at lbl.gov
Tue Jan 29 09:41:39 PST 2019
Hi Guenter,
I can have a closer look if you send me (off list) input/output models
for both runs, the data file as well as any other non-default parameters
you used for these runs.
Pavel
On 1/8/19 04:39, Guenter Fritz wrote:
> Dear all,
>
> I was re-running some former refinements (done with 1.13-2998) with
> 1.14-3374.
>
> Rwork and Refree increased significantly and stereochemistry got
> slightly worse. Any idea? Am I ignorant to something?
>
> Below are just some lines of the summaries.
>
> Thanks a lot and best regards,
>
> Guenter
>
>
> 1.13
> Ramachandran outliers = 0.00 %
> favored = 99.09 %
> Rotamer outliers = 1.30 %
> C-beta deviations = 0
> Clashscore = 3.47
> RMS(bonds) = 0.0096
> RMS(angles) = 0.96
> MolProbity score = 1.22
> Resolution = 1.90
> R-work = 0.1770
> R-free = 0.2084
>
>
> 1.14
> Ramachandran outliers = 0.73 %
> favored = 98.73 %
> Rotamer outliers = 0.56 %
> C-beta deviations = 1
> Clashscore = 6.23
> RMS(bonds) = 0.0118
> RMS(angles) = 1.25
> MolProbity score = 1.34
> Resolution = 1.90
> R-work = 0.1902
> R-free = 0.2336
>
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