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Hi Petros,<br>
<br>
I believe this question is addressed here:<br>
<br>
<a
href="http://phenix-online.org/newsletter/CCN_2015_07.pdf#page=12"
style="font-family: verdana, helvetica, arial, sans-serif;
font-size: 14.4px; font-style: normal; font-variant-ligatures:
normal; font-variant-caps: normal; font-weight: 400;
letter-spacing: normal; orphans: 2; text-align: left; text-indent:
0px; text-transform: none; white-space: normal; widows: 2;
word-spacing: 0px; -webkit-text-stroke-width: 0px;
background-color: rgb(255, 255, 255);">13 typical occupancy
refinement scenarios and available options in<span> </span><i>phenix.refine</i></a><span
style="color: rgb(0, 0, 0); font-family: verdana, helvetica,
arial, sans-serif; font-size: 14.4px; font-style: normal;
font-variant-ligatures: normal; font-variant-caps: normal;
font-weight: 400; letter-spacing: normal; orphans: 2; text-align:
left; text-indent: 0px; text-transform: none; white-space: normal;
widows: 2; word-spacing: 0px; -webkit-text-stroke-width: 0px;
background-color: rgb(255, 255, 255); text-decoration-style:
initial; text-decoration-color: initial; display: inline
!important; float: none;"><span> </span>— Afonine, P.V. (2015).<span> </span></span><i
style="color: rgb(0, 0, 0); font-family: verdana, helvetica,
arial, sans-serif; font-size: 14.4px; font-variant-ligatures:
normal; font-variant-caps: normal; font-weight: 400;
letter-spacing: normal; orphans: 2; text-align: left; text-indent:
0px; text-transform: none; white-space: normal; widows: 2;
word-spacing: 0px; -webkit-text-stroke-width: 0px;
background-color: rgb(255, 255, 255); text-decoration-style:
initial; text-decoration-color: initial;">Comput. Crystallogr.
Newsl.</i><span style="color: rgb(0, 0, 0); font-family: verdana,
helvetica, arial, sans-serif; font-size: 14.4px; font-style:
normal; font-variant-ligatures: normal; font-variant-caps: normal;
font-weight: 400; letter-spacing: normal; orphans: 2; text-align:
left; text-indent: 0px; text-transform: none; white-space: normal;
widows: 2; word-spacing: 0px; -webkit-text-stroke-width: 0px;
background-color: rgb(255, 255, 255); text-decoration-style:
initial; text-decoration-color: initial; display: inline
!important; float: none;"><span> </span></span><b style="color:
rgb(0, 0, 0); font-family: verdana, helvetica, arial, sans-serif;
font-size: 14.4px; font-style: normal; font-variant-ligatures:
normal; font-variant-caps: normal; letter-spacing: normal;
orphans: 2; text-align: left; text-indent: 0px; text-transform:
none; white-space: normal; widows: 2; word-spacing: 0px;
-webkit-text-stroke-width: 0px; background-color: rgb(255, 255,
255); text-decoration-style: initial; text-decoration-color:
initial;">5</b><span style="color: rgb(0, 0, 0); font-family:
verdana, helvetica, arial, sans-serif; font-size: 14.4px;
font-style: normal; font-variant-ligatures: normal;
font-variant-caps: normal; font-weight: 400; letter-spacing:
normal; orphans: 2; text-align: left; text-indent: 0px;
text-transform: none; white-space: normal; widows: 2;
word-spacing: 0px; -webkit-text-stroke-width: 0px;
background-color: rgb(255, 255, 255); text-decoration-style:
initial; text-decoration-color: initial; display: inline
!important; float: none;">, 37-46.<br>
</span><span style="color: rgb(0, 0, 0); font-family: verdana,
helvetica, arial, sans-serif; font-size: 14.4px; font-style:
normal; font-variant-ligatures: normal; font-variant-caps: normal;
font-weight: 400; letter-spacing: normal; orphans: 2; text-align:
left; text-indent: 0px; text-transform: none; white-space: normal;
widows: 2; word-spacing: 0px; -webkit-text-stroke-width: 0px;
background-color: rgb(255, 255, 255); text-decoration-style:
initial; text-decoration-color: initial; display: inline
!important; float: none;"><br>
<a
href="http://phenix-online.org/newsletter/CCN_2015_07.pdf#page=12">http://phenix-online.org/newsletter/CCN_2015_07.pdf#page=12</a><br>
<br>
</span>Please feel free to come back with more questions, if needed!<br>
<br>
Pavel<br>
<br>
<blockquote type="cite"
cite="mid:CAOi4M4xQhSYSxGnuS7ExouVWRt1tYRMCpWaijzhnwz1r=7zLVg@mail.gmail.com">
<meta http-equiv="content-type" content="text/html; charset=UTF-8">
<div dir="ltr"><font color="#000000">Dear all,</font>
<div><font color="#000000"><br>
</font></div>
<div><font color="#000000">I have a metal compound interacting
with a protein and I am facing the following problem.</font></div>
<div><font color="#000000"><br>
</font></div>
<div><font color="#000000">Initially, the metal is equatorially
complexed with chlorides, which are progressively exchanged
by water molecules. This hydrolysis is clear from our
spectroscopic analysis, but also from the anomalous maps,
which show weaker peaks for the most exposed chlorides. </font></div>
<div><font color="#000000"><br>
</font></div>
<div><font color="#000000">The question regarding phenix.refine
is:</font></div>
<div><font color="#000000">How can I refine the occupancies of
the alternative species (chlorides and water molecules) and
to constrain their sum into the occupancy of the metal,
which is also under refinement?</font></div>
<div><font color="#000000"><br>
</font></div>
<div><font color="#000000">I cannot find the proper selection
syntax to deal with this situation.</font></div>
<div><font color="#000000">Can you help me on that?</font></div>
<div><font color="#000000"><br>
</font></div>
<div><font color="#000000">Thank you in advance.</font></div>
<div><font color="#000000">Petros</font></div>
<div><font color="#000000"><br>
</font></div>
<div><font color="#000000">P.S. I remember I could treat this
kind of problem with shelxl but it has been a lot of time
since I last used shelxl for high resolution protein
refinement and I would not like to go back.</font></div>
</div>
<br>
</blockquote>
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