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<p class="MsoNormal">Dear All,<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">I am refining a structure with diffraction to 2.2A resolution and 95 % overall completeness. Now the Rs are at 18% and 23%, respectively. But the program failed to refine B factors for several ligands, atoms had high B factors while showing
positive Fo-Fc map around them. Occupancy was set to 1 and I also tried to reset B to mean B of the whole PDB. Any of you seeing this phenomenon? Thanks!<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">Shown below is HEPES that has high B factor and positive density around it after refinement:<o:p></o:p></p>
<p class="MsoNormal"><img width="303" height="278" style="width:3.1562in;height:2.8958in" id="Picture_x0020_1" src="cid:image003.jpg@01D20370.26FD7150"><o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal"><span style="font-size:10.5pt;font-family:"Arial",sans-serif;color:#1F497D">Best regards,
<o:p></o:p></span></p>
<p class="MsoNormal"><b><span style="font-size:10.5pt;font-family:"Arial",sans-serif;color:#1F497D"><o:p> </o:p></span></b></p>
<p class="MsoNormal"><b><span style="font-size:10.5pt;font-family:"Arial",sans-serif;color:#1F497D">Tongqing<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span style="font-size:10.5pt;font-family:"Arial",sans-serif;color:#1F497D"><o:p> </o:p></span></b></p>
<p class="MsoNormal"><b><span style="font-size:10.5pt;font-family:"Arial",sans-serif;color:#1F497D">Tongqing Zhou, Ph.D.<o:p></o:p></span></b></p>
<p class="MsoNormal"><span style="font-size:10.5pt;font-family:"Arial",sans-serif;color:#1F497D">Co-head and Staff Scientist<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:10.5pt;font-family:"Arial",sans-serif;color:#1F497D">Structural Biology Section<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:10.5pt;font-family:"Arial",sans-serif;color:#1F497D">Vaccine Research Center, NIAID/NIH<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:10.5pt;font-family:"Arial",sans-serif;color:#1F497D">Building 40, Room 4609B<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:10.5pt;font-family:"Arial",sans-serif;color:#1F497D">40 Convent Drive, MSC3027<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:10.5pt;font-family:"Arial",sans-serif;color:#1F497D">Bethesda, MD 20892<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:10.5pt;font-family:"Arial",sans-serif;color:#1F497D">(301) 761-7068 (Tel)<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:10.5pt;font-family:"Arial",sans-serif;color:#1F497D">(301) 793-0794 (Cell)<o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-size:10.5pt;font-family:"Arial",sans-serif;color:#A6A6A6">******************************************************************************<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:10.5pt;font-family:"Arial",sans-serif;color:#A6A6A6">The information in this e-mail and any of its attachments is confidential and may contain sensitive information. It should not be used by anyone who is not the
original intended recipient. If you have received this e-mail in error please inform the sender and delete it from your mailbox or any other storage devices. National Institute of Allergy and Infectious Diseases shall not accept liability for any statements
made that are sender's own and not expressly made on behalf of the NIAID by one of its representatives.<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Arial",sans-serif;color:#A6A6A6">******************************************************************</span><span style="font-family:"Arial",sans-serif"><o:p></o:p></span></p>
<p class="MsoNormal"><o:p> </o:p></p>
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