<HTML><BODY style="word-wrap: break-word; -khtml-nbsp-mode: space; -khtml-line-break: after-white-space; ">Hi,<DIV><BR class="khtml-block-placeholder"></DIV><DIV>Just finished a round of refinement. Rfree went up about 1% and R went down a bit. I am wondering what happened here. Also Rfree always went down after TLS refinement but always went up a lot more after the individual ADP refinement. Is there anything I can do here? Should I use weaker B restraints? I tried to assign a wxu_scale value. But phenix.refine automatically adjust it to 1.81 every time.</DIV><DIV><BR class="khtml-block-placeholder"></DIV><DIV>------------------------------------------------------------------------</DIV><DIV> R-factors, x-ray target values and norm of gradient of x-ray target</DIV><DIV> stage r-work r-free xray_target_w xray_target_t</DIV><DIV> 0 : 0.3982 0.5701 6.156859e+00 6.238509e+00</DIV><DIV> 1_bss: 0.2008 0.2494 5.949117e+00 6.088855e+00</DIV><DIV> 1_xyz: 0.2030 0.2497 5.953829e+00 6.091696e+00</DIV><DIV> 1_adp: 0.1998 0.2559 5.952833e+00 6.099340e+00</DIV><DIV> 2_bss: 0.1996 0.2557 5.952517e+00 6.099196e+00</DIV><DIV> 2_xyz: 0.1984 0.2576 5.953246e+00 6.104085e+00</DIV><DIV> 2_adp: 0.1974 0.2578 5.950434e+00 6.102336e+00</DIV><DIV> 3_bss: 0.1972 0.2574 5.950333e+00 6.102222e+00</DIV><DIV> 3_xyz: 0.1997 0.2576 5.956524e+00 6.103647e+00</DIV><DIV> 3_adp: 0.1987 0.2590 5.955554e+00 6.104434e+00</DIV><DIV> 3_bss: 0.1986 0.2588 5.955445e+00 6.104227e+00</DIV><DIV>------------------------------------------------------------------------</DIV><DIV> Weights for target T = Exray * wxc * wxc_scale + Echem * wc and</DIV><DIV> angles between gradient vectors, eg. (d_Exray/d_sites, d_Echem/d_sites)</DIV><DIV> stage wxc wxu wxc_sc wxu_sc /_gxc,gc /_gxu,gu</DIV><DIV> 0 : 5.5611e-01 7.2249e-01 0.050 1.810 96.334 101.736</DIV><DIV> 1_bss: 5.5611e-01 7.2249e-01 0.050 1.810 96.334 101.736</DIV><DIV> 1_xyz: 4.5001e-01 6.1023e-01 0.050 1.810 96.591 102.016</DIV><DIV> 1_adp: 4.5001e-01 6.1023e-01 0.050 1.810 96.591 102.016</DIV><DIV> 2_bss: 4.5001e-01 6.1023e-01 0.050 1.810 96.591 102.016</DIV><DIV> 2_xyz: 5.1326e-01 6.5356e-01 0.050 1.810 112.802 141.393</DIV><DIV> 2_adp: 5.1326e-01 6.5356e-01 0.050 1.810 112.802 141.393</DIV><DIV> 3_bss: 5.1326e-01 6.5356e-01 0.050 1.810 112.802 141.393</DIV><DIV> 3_xyz: 3.3568e-01 7.0695e-01 0.050 1.810 111.975 135.760</DIV><DIV> 3_adp: 3.3568e-01 7.0695e-01 0.050 1.810 111.975 135.760</DIV><DIV> 3_bss: 3.3568e-01 7.0695e-01 0.050 1.810 111.975 135.760</DIV><DIV>------------------------------------------------------------------------</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 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></BODY></HTML>