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Hi Damian,<br>
<br>
<blockquote
cite="mid:920ACC5F-BE9B-4EE9-9565-C493A4BA849C@scripps.edu"
type="cite">
<pre wrap="">This question was motivated by discussions of whether or not to deposit riding hydrogens in the PDB, </pre>
</blockquote>
<br>
this was discussed so many times on both ccp4bb and phenixbb... So,
very briefly, I do not know any single reason (and can't even
imagine one) why one may want to remove hydrogens before PDB
deposition. Most of reasons why hydrogen atoms should not be removed
are listed in:<br>
<br>
<span class="Apple-style-span" style="color: rgb(0, 0, 0);
font-family: verdana,helvetica,arial,sans-serif; font-size: 14px;
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; display: inline ! important; float:
none;">phenix.model_vs_data: a high-level tool for the calculation
of crystallographic model and data statistics. P.V. Afonine, R.W.
Grosse-Kunstleve, V.B. Chen, J.J. Headd, N.W. Moriarty, J.S.
Richardson, D.C. Richardson, A. Urzhumtsev, P.H. Zwart, P.D. Adams
J. Appl. Cryst. 43, 677-685 (2010).</span> <br>
<br>
and lots of hints here:<br>
<br>
Joint X-ray and neutron refinement with phenix.refine. P.V. Afonine,
M. Mustyakimov, R.W. Grosse-Kunstleve, N.W. Moriarty, P. Langan, and
P.D. Adams Acta Cryst. D66, 1153-1163 (2010).<br>
<br>
<blockquote
cite="mid:920ACC5F-BE9B-4EE9-9565-C493A4BA849C@scripps.edu"
type="cite">
<pre wrap="">So in the context of Phenix and Fcalc, do the positions of the riding hydrogens matter? </pre>
</blockquote>
<br>
Yes, positions matter. As well as B-factors and occupancies. Note,
B-factors of H are inherited from parent atoms with some multiplier
that ranges from 1 to 1.5 (see SHELXL manual for details).<br>
<br>
<blockquote
cite="mid:920ACC5F-BE9B-4EE9-9565-C493A4BA849C@scripps.edu"
type="cite">
<pre wrap="">And if they don't, does this mean that when an input model has zero hydrogens, Phenix is still trying in some way to account for the unmodeled/invisible hydrogens that we know are in there?
</pre>
</blockquote>
<br>
No, if there are no H atoms in input PDB file, phenix.refine will
not try to account for missing H in any way.<br>
<br>
Pavel<br>
<br>
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