[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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