Dear crystallographers, I have a structure at 3.3A resolution, 16 identical chains in AU, merohedral twinning present. I started to refine using NCS restraints with chain A as a reference chain. Current Rwork/Rfree is 21/25. There is almost nothing to refine manually in whole structure now. But, refinement without NCS restraints results in Rwork/Rfree of about 17/28. What should I do? Or is it possible to deposit the structure refined using NCS restraints in final refinement? I also have 1% or Ramachandran outliers that I am not able to fix because of poor electron density. There are 15 structures in range of 3.3-3.31A resolution in the PDB, I went through ten of them and all of them have more percents of Ramachandran outliers. I know my outliers are definitely not induced by any additional factor and they should not be there. Is this percentage of outliers somehow acceptable value for low-resolution structure, or should I spent a long time to fix them all? Many thanks.
Petr Petr Kolenko [email protected] --------------------------------------------------- Institute of Biochemistry/Biotechnology Martin-Luther-Universität Halle-Wittenberg Kurt-Mothes-Str. 3 06120 Halle (Saale), Germany
