[phenixbb] Reflection file conversion
Schubert, Carsten [PRDUS]
CSCHUBER at its.jnj.com
Tue Jan 19 09:42:27 PST 2010
the common wisdom seems to be that setting aside 1000-2000 reflections
is enough to ensure proper statistics anything more is overkill. I am
not sure about the exact reference for these numbers, but you could
start with Axel Brunger's original paper about refinement with FreeR.
Also a couple of Ian Tickles latest papers deal with the issue.
> -----Original Message-----
> From: phenixbb-bounces at phenix-online.org [mailto:phenixbb-
> bounces at phenix-online.org] On Behalf Of Nate Nicely
> Sent: Tuesday, January 19, 2010 12:29 PM
> To: phenixbb at phenix-online.org
> Subject: [phenixbb] Reflection file conversion
> I use d*TREK to reduce my data and phenix.reflection_file_converter to
> import the data. I seem to have had a bit of trouble generating the
> free R flags. It seems that the cap for the max number of free R
> reflections takes precedence over the percentage, even when the
> percentage is given expressly on the command line. I find myself
> setting the cap artificially high on the command line so that a full
> 10% is set aside.
> I was taught to set aside 10% for the free R set, only going lower if
> setting aside the full 10% compromised completeness. I'm just
> wondering what is the rationale for the numeric cap? Am I making any
> error(s) with my methodology?
> Nate N
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