[phenixbb] about readyset
dongming at udel.edu
Fri Mar 23 05:32:24 PDT 2012
I was using ready set to get my pdb ready. It automatically built the
ligand cif file from scratch too. And the phenix.refine was fine with the
files from ready set.
Then I tried another method in which I threw everything that phenix.refine
needs, including pdb file, ligand cif file, ligand pdb file, mtz. And
phenix.refine ran smoothly again.
But the refinement results were different between these two ways. The R fac
is 1% different. I think ready set is only making the phenix.refine easier
by generating ligand and building H, but if I do all the work of ready set
and prepare the files for phenix.refine. Aren't they supposed to give the
same results back? Can anyone help me here? Thanks a lot.
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