[phenixbb] suggestions on poly-glycine model

Ni, Fengyun fni at bcm.edu
Sun Mar 22 14:33:32 PDT 2015

Hi everyone,

I am working on a ~2.8 A data, Mathew coefficients suggests there are three copies of monomers (194aa) in au.

A MR solution (~12% identity with the template) was found by phenix.mr_rosetta in P64 space group. This MR solution contains two copies of model (only 80aa each). But further autobuild cycles on this solution only gives R~0.48. As phenix.xtriage suggests, I add the twin law in the refinement, the R becomes~0.42 but still not succeed in the following autobuild cycles.

Then I trim the MR solution to poly-glycine, and do another MR search, and could find two copies of the previous MR solution. Now, the new MR solution contains four copies of search model (80aa each model). With the twin-law, this new MR solution gives R~0.37. Now I am stuck in this step. The autobuild with rebuild_in_place=False or True could not further improve the model or R factors.

Any suggestions on the following model building? Or maybe the MR solution I get from phenix.mr_rosetta still not represent the correct one?

Thanks in advance!

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