Hi Emily,

I get 100% completeness above 1A and 41% completeness in the 0.9A-0.95A
> shell.
>
> However, my Rmerge in the highest shelll is not good, ~80%.
>
> The Rfree is 0.17 and Rwork is 0.16 but the maps look very good.   If I
> cut the data to 1 Angstrom the R factors improve but I feel the maps are
> not as good and I'm not sure if I can justify cutting data.
>


You can't compare R-factors calculated using different sets of reflections.

Maps get worse.... Could it be when you use all resolution range you get
59% of missing reflections in highest resolution shell filled in with DFc
for the purpose of map calculation?


> Also, taking geometric restraints off during refinement the Rfactors
> improve marginally, am I justified in doing this at this resolution?
>


It's unlikely you can refine without restraints at this resolution.
Perhaps, without restraints the model still ok overall, but I would bet
there are places that get badly distorted, so have a closer look at your
model quality locally (alternative conformations, mobile loops, etc).

Pavel

Reply via email to