Hi Kenneth,<div><br></div><div>...1.2A resolution... refinement of individual parameters for a hydrogen atom... Hm.. Are you refining against neutron diffraction data? </div><div><br></div><div>Anyways, to answer your question: technically yes, you can refine individual parameters of any selected atom(s) against X-ray or neutron data (or both datasets simultaneously) in PHENIX, no problem.</div>
<div>For more details or any help, please contact me off-list or at PHENIX mailing list.</div><div><br></div><div>Good luck!</div><div>Pavel.</div><div><br><br><div class="gmail_quote">On Mon, Nov 22, 2010 at 9:18 PM, Kenneth Satyshur <span dir="ltr">&lt;<a href="mailto:[log in to unmask]"><a href="/cgi-bin/wa-jisc.exe?LOGON=A3%3Dind1011%26L%3DCCP4BB%26E%3Dquoted-printable%26P%3D16899271%26B%3D--000325575ffa5aa4670495b2d2a5%26T%3Dtext%252Fhtml%3B%2520charset%3DISO-8859-1%26pending%3D" target="_parent" >[log in to unmask]</a></a>&gt;</span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;">Sirs:<br>
<br>
We are attempting to refine hydrogens on a ligand (which is 100 % occupied) and<br>
has ~ 40 heavy atoms (CNO). The data is 1.2 A, 325 AA, 83335 data points in C2.<br>
We have refined aniso and with H riding along (Rf= 17, R = 15) in CCP4. Can we individually<br>
refine the protons on the ligand? Let them run free with the others along for the ride?<br>
 Or will they just run away at this<br>
resolution? Can CCP4 even do this? Should we switch to Shelx or Phenix?<br>
It is important to find out what the oxidation state is for the ligand at the pH<br>
we crystallized the protein and complex.<br>
<br>
thanks<br>
<font color="#888888"><br>
--<br>
Kenneth A. Satyshur, M.S.,Ph.D.<br>
Associate Scientist<br>
University of Wisconsin<br>
Madison, Wisconsin 53706<br>
608-215-5207<br>
</font></blockquote></div><br></div>