Matthew Meyer mgm10 at
Fri Mar 3 16:45:52 EST 2000

    I've been re-refining some mutant structures.  This time I'm
throwing away peaks where I/sigI < 2.0.  R and Rfree are much improved
(by typically 4 %) over the previous refinements when sigma_cut = 0.0.
However, after expansion to full resolution, far fewer waters are picked
before further picking pushes R back up. I notice that many waters in
the old model are not within hydrogen-bonding distance of anything.  I
recently read that was bad in an article by Kleywegt
My question is which is right? Would the reporting of only 3 waters in a
~140 aa protein refined to 2.45 A be an indication for refinement

Matthew G. Meyer
154 S. Frear / 6 Althouse
Penn State University
mgm10 at


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