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<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D">Xavier,<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D">No – buster doesn’t have any explicit rotamer/rama restraints as far as I know. In my experience refining in the 3.4-4A range, the best way to achieve such
restraints is to use target restraints to a reference model(s). If this doesn’t exist then it will be challenging. What is the resolution you are working at? Also what is the level of anisotropy – if it is anything like most of our ‘low resolution’ data,
the headline number often hides even lower resolution in certain directions! Having said this, if you have a goodish input model then buster normally does a really good job of keeping everything together nicely.<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D">There are a lot of individual geometry parameters you could try tinkering with:<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D"><a href="https://www.globalphasing.com/buster/manual/autobuster/manual/appendix1.html#SetvarParameter_GeometryWeight_names">https://www.globalphasing.com/buster/manual/autobuster/manual/appendix1.html#SetvarParameter_GeometryWeight_names</a><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D">Globally you can define a rmsd bond target using –r option<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D">Cheers,<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D">Ashley<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D"><o:p> </o:p></span></p>
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<p class="MsoNormal"><b><span lang="EN-US" style="font-size:10.0pt;font-family:"Tahoma","sans-serif";color:windowtext">From:</span></b><span lang="EN-US" style="font-size:10.0pt;font-family:"Tahoma","sans-serif";color:windowtext"> buster-discuss [mailto:buster-discuss-bounces@globalphasing.com]
<b>On Behalf Of </b>F.Xavier Gomis-Rüth<br>
<b>Sent:</b> 07 February 2018 11:36<br>
<b>To:</b> buster-discuss@globalphasing.com<br>
<b>Subject:</b> [buster-discuss] Restraints<o:p></o:p></span></p>
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<p class="MsoNormal"><o:p> </o:p></p>
<p>Dear Buster List,<o:p></o:p></p>
<p>we are currently working with a very large low-resolution structure and using BUSTER/TNT for refinement and map calculation.<o:p></o:p></p>
<p>Given the limitation of the resolution, we would be very interested in applying enhanced rotamer, geometric (for bond lengths and<o:p></o:p></p>
<p>angles) and Ramachandran restraints, as the evaluation with MOLPROBITY after each refinement cycle gives a very high number of<o:p></o:p></p>
<p>outliers despite a good overall Clashscore (6.14; 100%) and Molprobity Score (2.63; 96%). Is there a way to impose such restraints?<o:p></o:p></p>
<p>Thanks a lot in advance,<o:p></o:p></p>
<p class="MsoNormal">Xavier <o:p></o:p></p>
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<p class="MsoNormal">-- <br>
<img border="0" width="472" height="211" id="_x0000_i1025" src="cid:image001.jpg@01D3A00D.D07ABCC0"><o:p></o:p></p>
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