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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