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<div style="direction: ltr;font-family: Tahoma;color: #000000;font-size: 10pt;">Hi Fengyun,
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<div>First it would be good to check very carefully about twinning and space group. What are the values of the statistics listed at the end of Xtriage (<span style="font-size: 10pt;">Statistics independent of twin laws and </span><span style="font-size: 10pt;"> </span><span style="font-size: 10pt;">Multivariate
Z score L-test:)? Are you positive about the space group? </span><span style="font-size: 10pt;">Then what is the solvent content for 2 or 4 copies?</span></div>
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<div><span style="font-size: 10pt;">Yes, it is entirely possible for an incorrect solution to come from mr_rosetta. It will report the best solution it can find, but that might not be correct.</span></div>
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<div><span style="font-size: 10pt;">I would look very carefully at a composite omit map and an m2Fo-DFc map for your structure, with and without twin laws. If you can see clear things to change, then change them. If it is all very unclear, then you may be
stuck for now.</span></div>
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<div><span style="font-size: 10pt;">All the best,</span></div>
<div><span style="font-size: 10pt;">Tom T</span></div>
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<div id="divRpF869978" style="direction: ltr;"><font face="Tahoma" size="2" color="#000000"><b>From:</b> phenixbb-bounces@phenix-online.org [phenixbb-bounces@phenix-online.org] on behalf of Ni, Fengyun [fni@bcm.edu]<br>
<b>Sent:</b> Sunday, March 22, 2015 3:33 PM<br>
<b>To:</b> phenixbb@phenix-online.org<br>
<b>Subject:</b> [phenixbb] suggestions on poly-glycine model<br>
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<p>Hi everyone,<br>
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<p>I am working on a ~2.8 A data, Mathew coefficients suggests there are three copies of monomers (194aa) in au. <br>
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<p>A MR solution (~12% identity with the template) was found by phenix.mr_rosetta in<span style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:16px; background-color:rgb(255,255,255)"> P64 space group</span>. This MR solution contains two copies
of model (only 80aa each). <span style="font-size:12pt">But further autobuild</span><span style="font-size:12pt"> cycles </span><span style="font-size:12pt">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. </span></p>
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</span></p>
<p><span style="font-size:12pt">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). </span><span style="font-size:12pt">With
the twin-law, this new MR solution</span><span style="font-size:12pt"> gives R~0.37. Now I am stuck in this step. The autobuild with </span><span style="font-size:12pt">rebuild_in_place=False</span><span style="font-size:12pt"> or True could not further improve
the model or R factors.</span></p>
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</span></p>
<p><span style="font-size:12pt">Any suggestions on the following model building? Or maybe the MR solution I get from phenix.mr_rosetta still not represent the correct one?</span></p>
<p><span style="font-size:12pt">Thanks in advance!</span></p>
<p><span style="font-size:12pt">Fengyun</span></p>
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