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Hi Kay,<br>
<br>
0) I guess by FC you actually mean Fmodel, see page #6 here<br>
<a class="moz-txt-link-freetext" href="http://www.phenix-online.org/presentations/latest/pavel_refinement_general.pdf">http://www.phenix-online.org/presentations/latest/pavel_refinement_general.pdf</a><br>
<br>
1) <br>
you can ask phenix.refine to output Fcalc, Fmodel, Fbulk, FOM,
alpha, beta, TestFlags, Fobs� etc...<br>
<br>
Example that does just this (after bulk solvent correction and
anisotropic scaling):<br>
<br>
phenix.refine model.pdb data.mtz strategy=none
main.number_of_macro_cycles=1 export_final_f_model=mtz<br>
<br>
or� <br>
<br>
phenix.refine model.pdb data.mtz strategy=none
main.number_of_macro_cycles=1 export_final_f_model=mtz<br>
<br>
2) I will add detailed R-factor statistics output as part of
phenix.model_vs_data tool.<br>
<br>
3) phenix.refine chooses the amount of resolution bins based on
availability of free-R flags (so each relatively thin resolution
shell receives not less then ~150 test reflections). By the way,
"150" or so is the parameter that you can change. Apart from
cosmetics (the amount of output bins) this will influence the
refinement too. <br>
<br>
Let me know what exactly you are trying to achieve and I will think
how we can accommodate it in available tools.<br>
<br>
Pavel.<br>
<br>
<br>
<br>
On 8/4/10 10:22 AM, Kay Diederichs wrote:
<blockquote cite="mid:4C59A1C0.9050505@uni-konstanz.de" type="cite">Hi,
<br>
<br>
is there a way to get the R-factor statistics from phenix.refine,
for a specific resolution range, e.g. 2.5-2.6A ? The reason I ask
is that I would like to specify the same resolution range as the
data reduction program does.
<br>
<br>
I tried with
<br>
phenix.reflection_statistics x_map_coeffs.mtz x_data.mtz
--low-resolution=2.6 --resolution=2.5
<br>
<br>
but with the default settings, phenix.refine writes 2FOFCWT and
FOFCWT, but not FC . So it looks like I have to re-run
phenix.refine and make it write out FC? Or is it easier to run
phenix.xmanip for that purpose?
<br>
<br>
thanks,
<br>
<br>
Kay
<br>
<br>
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