[phenixbb] R, Rfree, and wxu_scale
pafonine at lbl.gov
Sat Aug 4 19:33:09 PDT 2007
> Just finished a round of refinement. Rfree went up about 1% and R
> went down a bit. I am wondering what happened here.
You may want to play with wxc_scale and wxu_scale, that define relative
contribution of X-ray term in coordinate and ADP refinement,
correspondingly. The corresponding weights, wxc and wxu, are determined
automatically and are good for most of the cases, but as always, there
are some deviations (rarely significant).
Try different values for wxc_scale: just an array of values differing
from default by say 0.25, 0.5, 1.5, 2 times and choose the one that
gives you the best Rfree, gap Rfree-Rwork and geometry statistics. Same
for wxu_scale. This always almost helps to resolve this kinds of issues.
> Also Rfree always went down after TLS refinement but always went up a
> lot more after the individual ADP refinement. Is there anything I can
> do here?
Here you must be careful. There are two potential traps to be aware of
(these are not bugs but features that people have to be aware of):
1) If you do TLS first, the atoms in output file have ANISOU records. If
you then take that output file and refine individual ADP (without using
TLS), by default they will be refined as anisotropic (since input file
has ANISOU records and those atoms are considered as anisotropic). This
is most likely not what you want and also in this case Rfree may go up
2) If you force them to be refined isotropically, then the anisotropic
atoms got converted to isotropic and hence both R and Rfree will go up.
This is also you may not want to do.
So, the best, if you used TLS refinement once, keep using it in next
refinements, otherwise you will fall into one of two traps above.
> Should I use weaker B restraints? I tried to assign a wxu_scale
> value. But phenix.refine automatically adjust it to 1.81 every time.
This is intentional and always happens for TLS+ADP individual
refinement. We found this the best by re-refining 350 models from PDB.
All these questions are explained in depth in phenix.refine
documentation in the next upcoming PHENIX release.
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