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<div style="direction: ltr;font-family: Tahoma;color: #000000;font-size: 10pt;"><font face="Arial" size="2">Dear Pavel</font>
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<div><font face="Arial" size="2">Thank you for the quick response. After reading this paper and some of its references, I suppose that Phenix.refine automatically restraint the anisotropic B-factor calculation. However, I want to restraint it more because certain
atoms have very long small ellipsoids and atoms in some tyrosine rings are moving in different directions. Is there a way to play with the restraints manually?</font></div>
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<div><font face="Arial" size="2">Kind regards</font></div>
<div><font face="Arial" size="2">Elke</font><br>
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Elke De Zitter</p>
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PhD student, KU Leuven</p>
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Biochemistry, Molecular and Structural Biology</p>
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<div id="divRpF4014" style="direction: ltr;"><font face="Tahoma" size="2" color="#000000"><b>Van:</b> Pavel Afonine [pafonine@lbl.gov]<br>
<b>Verzonden:</b> dinsdag 24 juni 2014 14:31<br>
<b>Aan:</b> Elke De Zitter; phenixbb@phenix-online.org<br>
<b>Onderwerp:</b> Re: [phenixbb] Anisotropic B-factor restraints<br>
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<div>Hi Elke,<br>
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phenix.refine uses similarity restraints on anisotropic ADPs as described here:<br>
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<a class="moz-txt-link-freetext" href="http://journals.iucr.org/d/issues/2012/04/00/ba5180/ba5180.pdf" target="_blank">http://journals.iucr.org/d/issues/2012/04/00/ba5180/ba5180.pdf</a><br>
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Pavel<br>
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<div class="moz-cite-prefix">On 6/24/14, 5:03 AM, Elke De Zitter wrote:<br>
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<div style="direction:ltr; font-family:Tahoma; color:#000000; font-size:10pt">Dear All
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<div>I'm refining a protein structure with a resolution of 1.25 A, using Phenix GUI version 1.9. I am refining the B-factors for the protein atoms anisotropic and those for the water molecules isotropic. How can I restrain the anisotropic B-factors so that
bonded atoms have similar ellipsoids (like the SIMU and DELU commands in Shelx making the atoms moving similarly in direction and amount)?</div>
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<div>Thanks</div>
<div>Elke<br>
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Elke De Zitter</p>
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PhD student, KU Leuven</p>
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Biochemistry, Molecular and Structural Biology</p>
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