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Hi Alexandra,<br>
<br>
to get anomalous difference map you do not need to do anything
special: phenix.refine calculates this map by default as long as
your input data are Fobs(+) and Fobs(-) or Iobs(+) and Iobs(-).<br>
<br>
Refining occupancy of Mo may not be a bad idea given it is likely to
be partially occupied.<br>
<br>
Pavel<br>
<br>
<div class="moz-cite-prefix">On 6/17/15 06:04, Alexandra Marques
wrote:<br>
</div>
<blockquote
cite="mid:CAN_Pk51y3+a3A7E7JwEkZT6Xm5ZPPo-OnD+J1NU8wxxe-Xhdeg@mail.gmail.com"
type="cite">
<div dir="ltr">
<p class="MsoNormal">Hi,</p>
<p class="MsoNormal"><br>
</p>
<p class="MsoNormal">I am in the last refinement steps of a MR
model and I want
to calculate an anomalous difference map<span style="">
</span>essentially to confirm the presence of a sulfite
molecule and to locate vanadium
(present in soaking solution). I read that it is necessary to
have a mtz file
with anomalous data (i.e. F+,F- or I+,I-). However, my data
was collected at �normal�
wavelenght (0.97) and it was processed with XDS considering
Friedls law= true
and my mtz file contain the following columns: H K L FP SIGFP.
So, can I still
calculate a anomalous difference map based on my data?</p>
<p class="MsoNormal"><br>
</p>
<p class="MsoNormal">Since I also have a Mo atom in the active
site can I try to
refine its occupancy by using the option �anomalous groups� in
the refinement
strategy? <br>
</p>
<p class="MsoNormal"><br>
</p>
<p class="MsoNormal">Thank you very much, </p>
<span
style="font-size:11pt;line-height:115%;font-family:"Calibri","sans-serif"">Alexandra</span></div>
<br>
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<br>
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