Kathleen Frey wrote:
Hello.
I am trying to refine a structure that has 2 ligand conformations as seen in
the electron density. I tried to put both conformations in Coot and format
the PDB similar to a residue alternate conformation and changing the
occupancies to 0.50 for each conformation. This formatting did not work when
I ran Refmac5 for the Refinement. Has anyone had this issue before? And can
anyone suggest a PDB format that will work in Refmac5?
Thanks,
Kathleen
Well - if you have done what you say it should work..
Here is an example output from coot I think..
ATOM 367 N AASN A 47 100.099 30.157 38.611 0.50
35.38 N
ATOM 368 N BASN A 47 100.071 30.021 38.850 0.50
34.89 N
ATOM 369 CA AASN A 47 100.973 30.544 39.734 0.50
34.32 C
ATOM 370 CA BASN A 47 100.652 30.686 40.048 0.50
33.18 C
ATOM 371 CB AASN A 47 102.212 29.645 39.706 0.50
34.37 C
ATOM 372 CB BASN A 47 101.486 29.746 40.934 0.50
32.39 C
ATOM 373 CG AASN A 47 101.906 28.258 39.171 0.50
32.80 C
ATOM 374 CG BASN A 47 101.766 30.345 42.310 0.50
29.44 C
ATOM 375 OD1AASN A 47 101.360 27.422 39.882 0.50
30.40 O
ATOM 376 OD1BASN A 47 101.480 31.531 42.576 0.50
23.45 O
ATOM 377 ND2AASN A 47 102.256 28.010 37.902 0.50
32.31 N
ATOM 378 ND2BASN A 47 102.316 29.526 43.195 0.50
24.43 N
and so on
eleanor
You must have all the residue number together but it doesnt really
matter if you have all A then all B conformers..
