<HTML><BODY style="word-wrap: break-word; -khtml-nbsp-mode: space; -khtml-line-break: after-white-space; ">Thanks.<DIV><BR class="khtml-block-placeholder"></DIV><DIV><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></SPAN></SPAN></SPAN></SPAN></DIV><DIV><BLOCKQUOTE type="cite"><BR> However, I would� try different refinement strategy, for example: <BR> 1) you do SA refinement first;<BR> 2) then you do regular refinement + TLS.<BR></BLOCKQUOTE><DIV><BR class="khtml-block-placeholder"></DIV><DIV>How to do SA refinement only?</DIV><DIV><BR class="khtml-block-placeholder"></DIV><BR><BLOCKQUOTE type="cite"> <BR> <BLOCKQUOTE cite="mid17BBFAB7-7101-4243-B1BD-2D1AC411F74F@cbr.med.harvard.edu" type="cite"> <DIV>The RMSD of bonds and angles after either SA or combined refinement are about 0.006 and 0.851 respectively.� Don't you guys think the geometry restraints are too tight?� </DIV> </BLOCKQUOTE> <BR> At 2.5A resolution I wouldn't worry about these values. The resolution is low enough to keep the geometry tight.<BR></BLOCKQUOTE><DIV><BR class="khtml-block-placeholder"></DIV><DIV>I thought the goal of the refinement for geometry is 0.02 and 2 for rmsd bonds and angle.</DIV><BR></DIV>Another questions.� After SA or refinement, the B factors vary a lot.� In the same residue, B factors jump from 5 to 70.� and� for the next residue, B factors are from 40 to 90.� The B factors don't look like well restrained.� Are these numbers normal?� I don't see this kind behavior of B factor in other refinement programs.<BR></DIV><DIV><BR class="khtml-block-placeholder"></DIV><DIV>Jianghai</DIV></BODY></HTML>