Overall Anisotropic B-factors refinement

Ethan A Merritt merritt at u.washington.edu
Mon Jul 13 17:16:34 EST 1998


In article <9807131520.ZM22383 at malik.ncifcrf.gov>,
Djamel Medjahed <medjahed at MALIK.NCIFCRF.GOV> wrote:
>I have read over and over the instructions and template file posted on the web,
>and I am trying to figure what to do with the scaled fobs file that I get?
>When piecing together the various chains to reform the macromolecule structure
>and coordinate files do I set the B-factors to 0?
>Any help from someone who has actually carried out such a refinement would be
>greatly appreciated.
>

I recommend that you not modify Fobs at all, but rather apply the
correction to Fcalc during refinement.  This has a number of advantages,
including that it can simply be inserted as a step in your normal
refinement protocol (since it makes no changes to any of your data files).  
Instructions and a sample script (anisob.inp) for doing this may be found at 

http://www.bmsc.washington.edui/people/merritt/xplor/EAM_xplor_hints.html


			Ethan A Merritt
			merritt at u.washington.edu



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