<html><head></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><div>A refine input file with strategy selecting individual adp refinement has a selection of excluded residues as follows:</div><div><br></div><div><div><font class="Apple-style-span" color="#5256ff"> adp {</font></div><div><font class="Apple-style-span" color="#5256ff"> individual {</font></div><div><font class="Apple-style-span" color="#5256ff"> isotropic = not ((chain A and resseq 1500:1501) or (chain B and resseq 1500:1501) or (chain X))</font></div><div><font class="Apple-style-span" color="#5256ff"> anisotropic = none</font></div><div> </div></div><div><div><br></div><div>The isotropic B factors of the above excluded residues are however refined. The selection has been ignored.</div><div><br></div><div>Thanks!</div><div><br></div><div>Nora</div><div><br></div><div><br></div><div><br></div><div><br></div><div><br></div><div>On 13 May 2012, at 13:46, Pavel Afonine wrote:</div><div><br></div><div><br></div><div><br></div><br class="Apple-interchange-newline"><blockquote type="cite">
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Hi,<br>
<br>
tiny deviations are expected, but large ones like this - are not. <br>
If you want me to explain what's happening in your case - please
send me the data and model files, and then I will have a look.<br>
<br>
Pavel<br>
<br>
On 5/12/12 4:55 PM, r n wrote:
<blockquote cite="mid:1336866914.18373.YahooMailNeo@web160703.mail.bf1.yahoo.com" type="cite">
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helvetica, sans-serif;font-size:10pt">
<div>Hi</div>
<div>I did get different values in phenix.model_vs_data, after
the refinement gave me R and Rfree as 24 and 29% <br>
</div>
<div><br>
</div>
<div>and phenix.model_vs_data gave me R_compute and
Rfree-compute as 22 and 26%.</div>
<div><br>
</div>
<div>Thought that both R-compute and refinement values should be
more or less same? <br>
</div>
<div><br>
</div>
<div>any suggestions</div>
<div><br>
</div>
<div>R<br>
</div>
</div>
</blockquote>
<br>
</div>
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<div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Helvetica; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; font-size: medium; "><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><div>Dr N B Cronin</div><div>X-Ray Laboratory Manager Tel. (+44) 020 7153 5445<br>Section of Structural Biology Fax. (+44) 020 7153 5456<br>Chester Beatty Laboratories<span class="Apple-tab-span" style="white-space: pre; "> </span>mobile: (+44) 07787554059<br>The Institute of Cancer Research <br>237 Fulham Road <br>London<br>SW3 6JB<br></div></div></span></div>
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