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Hi Hailaing,<br>
<br>
<blockquote
cite="mid:44811.168.7.112.146.1306537329.squirrel@webmail.umbc.edu"
type="cite">
<pre wrap="">By the way, if it is possible, prior to generating the 2mFo-DFc map
coefficients, can you also include the solvent modeling </pre>
</blockquote>
<br>
you can't do it sensibly without a atomic model. The total model
structure factor used everywhere (in R-factor, maps, refinement, ...
etc calculations) is:<br>
<br>
<span class="Apple-style-span" style="border-collapse: separate;
color: rgb(0, 0, 0); font-family: Times; font-style: normal;
font-variant: normal; font-weight: normal; letter-spacing: normal;
line-height: normal; orphans: 2; text-indent: 0px; text-transform:
none; white-space: normal; widows: 2; word-spacing: 0px;
font-size: medium;"><span class="Apple-style-span"
style="font-family: verdana,helvetica,arial,sans-serif;
font-size: 14px;">Fmodel = scale * exp(-h*U_overall*ht) * (Fcalc
+ k_sol * exp(-B_sol*s^2) * Fmask)</span></span><br>
<br>
where Fmask is computed from atoms.<br>
<br>
Of course, assuming your input Fcalc are from atomic model, one can
use Babinet based bulk-solvent model, but this is not implemented in
PHENIX because of well known deficiencies of this model.<br>
<br>
This is why most of tools that compute R-factors, maps, do
refinement etc require PDB file with a model (and not just Fcalc)
and a data file with Fobs.<br>
<br>
<blockquote
cite="mid:44811.168.7.112.146.1306537329.squirrel@webmail.umbc.edu"
type="cite">
<pre wrap="">and anisotropic
scaling based on the provide Fo/Fc data?
</pre>
</blockquote>
<br>
This can be done without atoms.<br>
<br>
Let me know if you still want this. Also it would be encouraging for
me to know why you want this - just in case I may be able to suggest
an alternative way to do what you want.<br>
<br>
Pavel.<br>
<br>
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