<div dir="ltr"><div><div><div>Hi Pavel, I've identified the root issue of my original problem - I am using a reference model and the problematic side chains don't agree with the reference. Easy enough to fix.<br><br></div>Also I was using structure factors calculated by Buster, not realizing that this file contained HL coefficients based on my model. Phenix read these coefficients and switched to MLHL; the resulting instability is probably what led to the increase in Rfree. Re-refinements using the ML target show that the Rfree is essentially the same with and without RSR, to be expected since the structure is about finished.<br><br></div>Best wishes<br></div>Kevin<br></div><div class="gmail_extra"><br><div class="gmail_quote">On Tue, Nov 25, 2014 at 7:27 PM, Pavel Afonine <span dir="ltr"><<a href="mailto:pafonine@lbl.gov" target="_blank">pafonine@lbl.gov</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
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Hi Kevin,<br>
<br>
real-space refinement is global: it does not work on selected atoms.<br>
I wonder why it results in increased Rfree.. Could you please send
me files off list so I can investigate and perhaps suggest a
solution?<br>
<br>
Thanks,<br>
Pavel<div><div class="h5"><br>
<br>
<div>On 11/25/14 12:59 PM, Kevin Jude wrote:<br>
</div>
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<div dir="ltr">
<div>I am refining a structure at 2.9 Å resolution and have two
side chains that keep moving out of density during reciprocal
space refinement; both side chains should fit the resulting
Fo-Fc density in favored rotamers. Turning on real-space
refinement fixes this problem but leads to higher Rfree and
poorer geometry overall. Can I select a subset of residues
for real space refinement while still performing reciprocal
space refinement on the whole asymmetric unit?<br>
<br>
</div>
Thanks for any help<br>
Kevin<br>
</div>
<br>
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