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<TITLE>Question about restraints in individual B-factor refinement</TITLE>
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<P><FONT SIZE=2>Hi,</FONT>
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<P><FONT SIZE=2>I have a question about the handling of restraints in the individual B-factor refinement routine.</FONT>
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<P><FONT SIZE=2>What I'd like to do is to refine a ligand, which can be present in 2 or more different conformations/orientations in its binding site. I'd like to use B-factor refinement on the various instances of the ligand, which one is the most relevant one, assuming that the most relevant conformation/orientation is associated with the lowest B-factor (Validity of that assumption set aside ...)</FONT></P>
<P><FONT SIZE=2>My question is now is there any difference in the restraints applied to the b-factors in the scenarios where A) the ligand is modeled as alternate conformations i.e.</FONT></P>
<P><FONT SIZE=2>ATOM 2724 C01AINH I 1 27.808 26.376 23.301 0.50 27.77 I C</FONT>
<BR><FONT SIZE=2>ATOM 2733 C01BINH I 1 30.898 22.496 17.340 0.50 22.15 I C</FONT>
<BR><FONT SIZE=2>...</FONT>
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<P><FONT SIZE=2>vs. scenario B) where the same ligand is modeled as 2 different residues</FONT>
<BR><FONT SIZE=2>ATOM 2724 C01 INH I 1 27.808 26.376 23.301 0.50 27.77 I C</FONT>
<BR><FONT SIZE=2>ATOM 2733 C01 INH I 2 30.898 22.496 17.340 0.50 22.15 I C</FONT>
<BR><FONT SIZE=2>....</FONT>
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<P><FONT SIZE=2>Basically, what I am trying to achieve is to uncouple the B-factor refinement of each individual instance of the ligand from its other instance(s). Are there any hidden pitfalls between these 2 scenarios I should be aware of?</FONT></P>
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<P><FONT SIZE=2>Many thanks for any input.</FONT>
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<P><FONT SIZE=2>Cheers</FONT>
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<P> <FONT SIZE=2>Carsten</FONT>
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