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Hi Florian,<br>
<br>
a paper is coming in next Acta D that will be discussing it to some
(more or less deep) extent:<br>
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font-size: medium;">
<h3>Joint X-ray and neutron refinement with<span
class="Apple-converted-space"> </span><span class="it"><i>phenix.refine</i></span></h3>
<h3>P. V. Afonine, M. Mustyakimov, R. W. Grosse-Kunstleve, N. W.
Moriarty, P. Langan and P. D. Adams</h3>
</span>I hope it will be out in few weeks.<br>
<br>
In addition you can have a look:<br>
<br>
Acta Cryst. (2010). D66, 12-21 <br>
MolProbity: all-atom structure validation for macromolecular
crystallography<br>
V. B. Chen, W. B. Arendall III, J. J. Headd, D. A. Keedy, R. M.
Immormino, G. J. Kapral, L. W. Murray, J. S. Richardson and D. C.
Richardson<br>
<br>
and <br>
<br>
J. Appl. Cryst. (2010). 43, 669-676 <br>
phenix.model_vs_data: a high-level tool for the calculation of
crystallographic model and data statistics<br>
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 and P. D. Adams<br>
<br>
(especially focusing on section 3.1.5).<br>
<br>
Probably we need a specific discussion and investigation on what's
happening at that low (4A) resolution. I've never systematically
looked into it. So you are hitting a bit of a gray area now.<br>
<br>
Pavel.<br>
<br>
<br>
On 10/6/10 6:56 AM, Florian Schmitzberger wrote:
<blockquote
cite="mid:A8FA87FE-7DF1-48BE-AA44-E19BB7D0E6E0@crystal.harvard.edu"
type="cite">Dear Mark,
<div><br>
</div>
<div>I would be quite interested in opinions about the usage and
assignment of hydrogens in the riding position for refinement
too, especially at low resolution of around 4 A. How important
are they for obtaining reasonable geometry at that resolution?</div>
<div><br>
</div>
<div>From what I could see in the phenix manual hydrogens should<span
class="Apple-style-span" style="font-family:
verdana,helvetica,arial,sans-serif;"><font
class="Apple-style-span" size="3"><span
class="Apple-style-span" style="font-size: 12px;"> should
not be included into NCS or TLS groups and are
automatically excluded from them. </span></font></span></div>
<div><span class="Apple-style-span" style="font-family:
verdana,helvetica,arial,sans-serif;"><font
class="Apple-style-span" size="3"><span
class="Apple-style-span" style="font-size: 12px;"> </span></font></span></div>
<div><font class="Apple-style-span" face="verdana, helvetica,
arial, sans-serif"><span class="Apple-style-span" style="">Cheers,</span></font></div>
<div><font class="Apple-style-span" face="verdana, helvetica,
arial, sans-serif"><span class="Apple-style-span" style=""><br>
</span></font></div>
<div><font class="Apple-style-span" face="verdana, helvetica,
arial, sans-serif"><span class="Apple-style-span" style="">Florian</span></font></div>
<br>
</blockquote>
<br>
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