<HTML><BODY style="word-wrap: break-word; -khtml-nbsp-mode: space; -khtml-line-break: after-white-space; ">I checked a few structures I refined with both phenix.refine and refmac5. The estimated coordinate error from phenix.refine is about 2 times of that from refmac5 in every case. I have an impression that the coordinate error is about one tenth of the data resolution. So which value is more accurate?<DIV><BR class="khtml-block-placeholder"></DIV><DIV>Jianghai</DIV><DIV><BR><DIV> <SPAN class="Apple-style-span" style="border-collapse: separate; border-spacing: 0px 0px; color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; text-align: auto; -khtml-text-decorations-in-effect: none; text-indent: 0px; -apple-text-size-adjust: auto; text-transform: none; orphans: 2; white-space: normal; widows: 2; word-spacing: 0px; "><SPAN class="Apple-style-span" style="border-collapse: separate; border-spacing: 0px 0px; color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; text-align: auto; -khtml-text-decorations-in-effect: none; text-indent: 0px; -apple-text-size-adjust: auto; text-transform: none; orphans: 2; white-space: normal; widows: 2; word-spacing: 0px; "><SPAN class="Apple-style-span" style="border-collapse: separate; border-spacing: 0px 0px; color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; text-align: auto; -khtml-text-decorations-in-effect: none; text-indent: 0px; -apple-text-size-adjust: auto; text-transform: none; orphans: 2; white-space: normal; widows: 2; word-spacing: 0px; "><SPAN class="Apple-style-span" style="border-collapse: separate; border-spacing: 0px 0px; color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; text-align: auto; -khtml-text-decorations-in-effect: none; text-indent: 0px; -apple-text-size-adjust: auto; text-transform: none; orphans: 2; white-space: normal; widows: 2; word-spacing: 0px; "><SPAN class="Apple-style-span" style="border-collapse: separate; border-spacing: 0px 0px; color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; text-align: auto; -khtml-text-decorations-in-effect: none; text-indent: 0px; -apple-text-size-adjust: auto; text-transform: none; orphans: 2; white-space: normal; widows: 2; word-spacing: 0px; "><SPAN class="Apple-style-span" style="border-collapse: separate; border-spacing: 0px 0px; color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; text-align: auto; -khtml-text-decorations-in-effect: none; text-indent: 0px; -apple-text-size-adjust: auto; text-transform: none; orphans: 2; white-space: normal; widows: 2; word-spacing: 0px; "><SPAN class="Apple-style-span" style="border-collapse: separate; border-spacing: 0px 0px; color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; text-align: auto; -khtml-text-decorations-in-effect: none; text-indent: 0px; -apple-text-size-adjust: auto; text-transform: none; orphans: 2; white-space: normal; widows: 2; word-spacing: 0px; "><DIV>+++++++++++++++++++++++++++++++</DIV><DIV>Jianghai Zhu, Ph.D</DIV><DIV>CBR Institute for Biomedical Research</DIV><DIV>Department of Pathology</DIV><DIV>Harvard Medical School</DIV><DIV>200 Longwood Ave., Boston, MA 02115</DIV><DIV>Ph: 617-278-3211</DIV><DIV>Fx: 618-278-3232</DIV><DIV>+++++++++++++++++++++++++++++++</DIV><DIV><BR class="khtml-block-placeholder"></DIV><BR class="Apple-interchange-newline"></SPAN></SPAN></SPAN></SPAN></SPAN></SPAN></SPAN> </DIV><BR><DIV><DIV>On Aug 1, 2007, at 3:05 PM, Pavel Afonine wrote:</DIV><BR class="Apple-interchange-newline"><BLOCKQUOTE type="cite"> Hi Jianghai,<BR> <BR> I do not know what Refmac uses to get this estimations (I have some ideas but I prefer to refrain from such delicate guessing) and we never did systematic comparisons. phenix.refine estimates a coordinate error as described in:<BR> <BR> 1) V.Yu., Lunin & T.P., Skovoroda. Acta Cryst. (1995). A51, 880-887. "R-free likelihood-based estimates of errors for phases calculated from atomic models"<BR> <BR> 2) V.Y., Lunin, P.V. Afonine & A.G., Urzhumtsev. Acta Cryst. (2002). A58, 270-282. "Likelihood-based refinement. I. Irremovable model errors"<BR> <BR> The formula is actually in the second paper, but to get a general overview look at both papers.<BR> <BR> This error estimation is more or less ok for "relatively high" resolution structures towards the "end" of refinement. Bulk solvent correction must be turned on as well.<BR> <BR> Pavel.<BR> <BR> <BR> Jianghai Zhu wrote: <BLOCKQUOTE cite="mid499D8880-F187-4358-8BFC-79FE6E3D47F0@cbr.med.harvard.edu" type="cite">Hi, <DIV><BR class="khtml-block-placeholder"> </DIV> <DIV>I am refining a 2.6 A structure using both phenix.refine and refmac5. Both programs give me similar R and Rfree values. But the estimated coordinate errors are quite different.</DIV> <DIV><BR class="khtml-block-placeholder"> </DIV> <DIV>From phenix.refine:</DIV> <DIV>maximum likelihood estimate for coordinate error: 0.42 A</DIV> <DIV><BR class="khtml-block-placeholder"> </DIV> <DIV>From refmac5:</DIV> <DIV>estimated overall coordinate error:</DIV> <DIV>ESU based on R value:<SPAN class="Apple-tab-span" style="white-space: pre;"> </SPAN>0.427 A</DIV> <DIV>ESU based on Free R value:<SPAN class="Apple-tab-span" style="white-space: pre;"> </SPAN>0.293 A</DIV> <DIV>ESU based on maximum likelihood:<SPAN class="Apple-tab-span" style="white-space: pre;"> </SPAN>0.239 A</DIV> <DIV><BR class="khtml-block-placeholder"> </DIV> <DIV>I am wondering why they are different.</DIV> <DIV><BR class="khtml-block-placeholder"> </DIV> <DIV>Jianghai</DIV> <DIV><BR> <DIV> <SPAN class="Apple-style-span" style="border-collapse: separate; border-spacing: 0px; color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; text-indent: 0px; text-transform: none; orphans: 2; white-space: normal; widows: 2; word-spacing: 0px;"><SPAN class="Apple-style-span" style="border-collapse: separate; border-spacing: 0px; color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; text-indent: 0px; text-transform: none; orphans: 2; white-space: normal; widows: 2; word-spacing: 0px;"><SPAN class="Apple-style-span" style="border-collapse: separate; border-spacing: 0px; color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; text-indent: 0px; text-transform: none; orphans: 2; white-space: normal; widows: 2; word-spacing: 0px;"><SPAN class="Apple-style-span" style="border-collapse: separate; border-spacing: 0px; color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; text-indent: 0px; text-transform: none; orphans: 2; white-space: normal; widows: 2; word-spacing: 0px;"><SPAN class="Apple-style-span" style="border-collapse: separate; border-spacing: 0px; color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; text-indent: 0px; text-transform: none; orphans: 2; white-space: normal; widows: 2; word-spacing: 0px;"><SPAN class="Apple-style-span" style="border-collapse: separate; border-spacing: 0px; color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; text-indent: 0px; text-transform: none; orphans: 2; white-space: normal; widows: 2; word-spacing: 0px;"><SPAN class="Apple-style-span" style="border-collapse: separate; border-spacing: 0px; color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; text-indent: 0px; text-transform: none; orphans: 2; white-space: normal; widows: 2; word-spacing: 0px;"> <DIV>+++++++++++++++++++++++++++++++</DIV> <DIV>Jianghai Zhu, Ph.D</DIV> <DIV>CBR Institute for Biomedical Research</DIV> <DIV>Department of Pathology</DIV> <DIV>Harvard Medical School</DIV> <DIV>200 Longwood Ave., Boston, MA 02115</DIV> <DIV>Ph: 617-278-3211</DIV> <DIV>Fx: 618-278-3232</DIV> <DIV>+++++++++++++++++++++++++++++++</DIV> <DIV><BR class="khtml-block-placeholder"> </DIV> <BR class="Apple-interchange-newline"> </SPAN></SPAN></SPAN></SPAN></SPAN></SPAN></SPAN> </DIV> <BR> </DIV> <PRE wrap=""><HR size="4" width="90%">_______________________________________________
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