[phenixbb] increase in Rwork and Rfree going from 1.13 to 1.14

[Guenter Fritz]

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