Just a remark/precaution: if you remove ANISOU records then you will
basically invalidate the refinement results (the refined model). Make
sure you recompute the R-factors after removing ANISOU and be prepared
to see (much) higher values.
Pavel.
On 6/30/10 11:09 AM, Nat Echols wrote:
On Wed, Jun 30, 2010 at 10:59 AM, Pavel Afonine <[email protected]
<mailto:[email protected]>> wrote:
I am refining a structure at 2.25 A using Phenix.refine. I am
using TLS parameters for refinement but as i use TLS, phenix does
individual anisotropic refinemnt also.
No, it doesn't: it does not do "individual anisotropic refinement"
unless you specifically asked for this.
It does, however, print out individual ANISOU records at the end of
refinement - but these are extracted from the TLS groups, not refined
individually. If you absolutely must get rid of them, "grep -v ANISOU
refined_file.pdb > new_file.pdb" will do the trick, but personally, I
always like to look at the ellipsoids in PyMOL or Coot anyway, to see
what the TLS groups are doing.
-Nat
