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I see. I suggest to run two refinements: <br>
<br>
- with NCS and "optimize_wxc=true optimize_wxu=true" options, and<br>
<br>
- without NCS and with "optimize_wxc=true optimize_wxu=true".<br>
<br>
This will make it weight-choice independent and so easier to
understand. Otherwise, since NCS term is included in weights
calculation, using or not using NCS may change the X-ray/Restrains
weight which may have larger effects than using/not using NCS itself.<br>
<br>
Pavel.<br>
<br>
<br>
On 5/4/09 6:48 PM, Maia Cherney wrote:
<blockquote cite="mid:49FF9AE8.1090707@ualberta.ca" type="cite">
<pre wrap="">Hi Pavel,
The resolution is 2.15 A. The NCS was always on during the refinement
until we got low R factors (19.2% and 21.2%). Then the NCS was turned
off for the final refinement and the R factors increased, which is
strange as they should be going down when you apply less restraints.
There are five restraint groups in the asym. unit.
Maia
Pavel Afonine wrote:
</pre>
<blockquote type="cite">
<pre wrap="">Hi Maia,
- I'm wondering why this puzzles you?
- The gap Rfree-Rwork seems suspiciously small, although I can't tell
without knowing the resolution.
- Overall, better R-factors (Rwork, Rfree and Rfree-Rwork) mean that
among many possible refinement strategies you have chosen the one that
is better than the others.
What is the resolution?
What are the R-factor before using NCS?
What will be the R-factors after you turn NCS back off?
Pavel.
On 5/4/09 12:27 PM, Maia Cherney wrote:
</pre>
<blockquote type="cite">
<pre wrap="">Hi everybody,
I am wondering why my final structure refined with NCS=True has lower R
factors (19.2% and 21.2%) than without NCS by approximately 1.5%.
Leo
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