hi all
i have recently decided to use Xplor to try to come up with a structure for the
linker region of an enzyme.( btw i am a chemical eng major :))
The linker has 45 residues and nearly half of these are glycosylated.
the problem lies in the fact that i dont have NMR or Xray data to use for
constraints during refinement. The enzyme could not be crystalized as a whole and
only a part of the linker (~5 residues ) got crystalised. The angles for the
predominant residue (Ser and Thr) which comprise more than half the residues of
the linker could be found from the crystal structure.
I wish to know that will it be allright if i used these angle values as
restarints when i do the annealing .
I was planning on doing a low temp simulated annealing in vacuum and then in a
water cell. But i have no idea how feasible it will be considering the limited
amount of data i have.
I would really appreciate if i could get some suggestions as to how i should go
about this.
thanks in advance
anurag
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Anurag Joshi
joshi at iastate.edu
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anurag joshi
joshi at iastate.edu
