[phenixbb] Heme geometry restraint

Yangqi Gu yangqi.gu at yale.edu
Sun Jul 19 17:20:35 PDT 2020

Dear all,
I have a question regarding the heme c geometry restraint. I am aware that
heme c could undergo distortion when bound to protein, but I am not sure at
what resolution I could claim such distortion (such as
ruffling/bending/doming). I have a map at 3.6 A resolution and whenever I
did the refinement in phenix with real space refinement, some of the hemes
are distorted and I am wondering if it is justified to leave it that way or
do I have to impose the flat plane geometry. If so, how should I proceed to
impose such geometry? Thank you in advance!
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