<P>Thank you very much. I will try as you said. </P>
<P> </P>
<P>The P2221 dataset's qulity are not very well. The points from diffraction image are not sharp. Besides, native dataset is 2.6A, setmet anomalous datasets is only 4A. So I have not obtained the solution with p2221datasets.</P>
<P>There is only one molecular per AUS at p4322. So, from the initial map, I can confirm the heavy atom sites from the same molecular.<BR></P>
<P>Maybe I have a general idea about the method you said. But I still puzzled which F difference should I use, isomorphous or anomalous differences?</P>
<P> </P>
<P>Thanks!</P>
<DIV>--<BR><BR><FONT color=#127db8 fac="Arial, Verdana">Yan Zhao, M.Phil.<BR>National Laboratory of Protein Sciences <BR>Institute of Biophysics <BR>Chinese Academy of Sciences <BR>15 Datun Rd.<BR>Beijing, 100101 <BR>China </FONT></DIV>
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<DIV>Terwilliger, Thomas C д:</DIV>
<DIV style="FONT-FAMILY: Tahoma; DIRECTION: ltr; COLOR: #000000; FONT-SIZE: 10pt">I'm not sure if there is a tool that will create the file you want for this. You could however just write a little script that reads in a .sca file and calculates F from I, subtract F+ - F- to get Dano, square that, write out Dano**2 and sigma(Dano**2) as another .sca file. Then you could use this as input to molecular replacement with your sites from the P4322 dataset.
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<DIV>There is an important caveat to this approach however: your sites from the P4322 have to be all part of the same molecule, and this might or might not happen automatically. If some sites are from one molecule and others from another molecule, then in the other crystal form their relationship won't be correct. If there is only one molecule in the au then this might or might not be a big problem. If there are more than one it is very likely to be a big problem. This would apply to the density search that you carried out as well. If your density is good enough to see where the molecule is, you might be able to figure out which of the symmetry-related sites to include in your MR search.
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<DIV>Nevertheless as this is easy it seems like a fine thing to do. However I am wondering if it will work because your 2.6 A semet anomalous dataset did not yield a solution by itself, which is a little surprising... Also of course if your P4322 solution is not actually right or even just not close enough it would not work.</DIV>
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<DIV>-Tom T</DIV>
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<DIV style="DIRECTION: ltr" id=divRpF533395><FONT color=#000000 size=2 face=Tahoma><B>From:</B> phenixbb-bounces@phenix-online.org [phenixbb-bounces@phenix-online.org] on behalf of ���� [zhaoy@moon.ibp.ac.cn]<BR><B>Sent:</B> Sunday, June 23, 2013 7:52 AM<BR><B>To:</B> phenixbb@phenix-online.org<BR><B>Subject:</B> [phenixbb] what about heavy atom as model for MR<BR></FONT><BR></DIV>
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<P>Hi everyone,</P>
<P> </P>
<P>The heavy atoms(Se-Met) were located at P4322 space group(4A). But the initial density map is so bad that I can not build the initial model. </P>
<P> </P>
<P>Meanwhile, I have another two datasets, native(2.6A) and se-met anomalous dataset with space group P2221. But these two datasets have no solution. I have tried the initial map from sp P4322 as a model to do molecular replacement. But no MR solution. <BR><BR>So, I want to know how can I use the heavy atom as model to do MR with isomorphous or anomalous differences?</P>
<P> </P>
<P>Thanks!<BR></P>
<DIV>--<BR><BR><FONT color=#127db8>Yan Zhao, M.Phil.<BR>National Laboratory of Protein Sciences <BR>Institute of Biophysics <BR>Chinese Academy of Sciences <BR>15 Datun Rd.<BR>Beijing, 100101 <BR>China </FONT></DIV></DIV></DIV></DIV></DIV></DIV></BLOCKQUOTE>