I did not make it clear. The protocol we used for protein expression always limit the occ of MSE as 0.75. You may estimate your occ of MSE by ED. You can check PDB for JCSG structures.
Cheers, Kevin On Fri, Sep 16, 2011 at 7:09 AM, Ming <dongm...@udel.edu> wrote: > Hi all, > > > I was using Refmac from CCP4 to refine a protein's crystal structure. The > methionine has half selenium and half sulfur. I was trying to make alternate > conformations and let refmac do the refinement. But it keeps giving me error > message as follows: > > > There is an error in the input coordinate file > At least one the chains has 2 residues with the same number > Check above to see error > ===> Error: Problem with coordinate file > <B><FONT COLOR="#FF0000"><!--SUMMARY_BEGIN--> > Refmac_5.5.0109: Problem with coordinate file > > And here is my modified pdb file. > > HETATM 403 N AMSE A 129 *** N > HETATM 404 CA AMSE A 129 *** C > HETATM 405 CB AMSE A 129 *** C > HETATM 406 CG AMSE A 129 *** C > HETATM 407 SE AMSE A 129 *** SE > HETATM 408 CE AMSE A 129 *** C > HETATM 409 C AMSE A 129 *** C > HETATM 410 O AMSE A 129 *** O > ATOM 411 N BMET A 129 *** N > ATOM 412 CA BMET A 129 *** C > ATOM 413 CB BMET A 129 *** C > ATOM 414 CG BMET A 129 *** C > ATOM 415 SD BMET A 129 *** S > ATOM 416 CE BMET A 129 *** C > ATOM 417 C BMET A 129 *** C > ATOM 418 O BMET A 129 *** O > > I already confirmed with pdb that this is the right format for this case. > But refmac doesn't work with it. I wonder if there is any other changes I > should make for refmac? > > Thank you, > > Ming >
