Mark

Can you verify the RMSD range for bonds? Is it, "0.005-0.002" as stated or "0.005-0.02"?

Cheers

Nigel

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Nigel W. Moriarty
Building 33R0349, Molecular Biophysics and Integrated Bioimaging

Lawrence Berkeley National Laboratory
Berkeley, CA 94720-8235
Phone : 510-486-5709     Email : [email protected]
Fax   : 510-486-5909       Web  : CCI.LBL.gov

On Tue, Jul 25, 2017 at 3:52 PM, Mark Saper <[email protected]> wrote:

Hi all,

A reviewer points out that my refined structures (which have already been deposited in PDB) have very small RMSD values for bond lengths (0.005–0.002) (refinement resolutions are 2.0–2.8 Å), and that my weights should be decreased.  The weights were calculated with “Optimize XYZ Weight” option turned ON.  This seems to be the case with all of the structures that I have refined during the past 5 years.  My impression from previous discussions is that deriving explicit weights from these optimized ones is not straightforward and so I have never tried to relax the weights.  Moreover inspecting the optimization results in the log file, suggest that changing the weights to increase the RMSD would increase the Rfree. (I can post this if its helpful).

How do I address the reviewer’s concerns?

Thanks,
Mark
_______________________________________________
Mark A. Saper, Ph.D.
Associate Professor of Biological Chemistry, U-M Medical School
Room 3220B, MSRB III   [email protected]   +1 (734) 764-3353


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