Hi Pete,
In your example it would count as 4 restraints, not constraints, and
certainly not 4 observations or 4 parameters. It is not clear to me how
to quantify the information content in restraints, it probably depends
on the type of restraint and surely on the weight. Maybe information
theory has some ideas if you are really interested.
For real constraints, which fix parameters of the model one way or
another, it may be easier. For instance imposing exact NCS 2-fold
symmetry reduces the parameters by a factor of 2.
Bart
Meyer, Peter wrote:
Hi,
The recent discussion on Rwork/Rfree ratio reminded me of something I was
wondering about (*). When counting constraints as observations for determining
the observation to parameter ratio, is each unique constraint counted, or each
time a given constraint is used. For example, if there are 4 carbon oxygen
bonds (assuming the same parameters, let's say serine beta-carbon to serine
gamma-oxygen), would this count as 4 constraints as observations, or 1?
Intuitively, it seems to me like it should be counting unique constraints (although as near as I can tell these aren't listed in refmac5 logfiles). But I don't have a clear explanation for why, and of course I could be wrong on this.
Thanks,
Pete
* Rough translation - I'm about to ask another stupid question. Not like it's
the first time.
--
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Bart Hazes (Assistant Professor)
Dept. of Medical Microbiology & Immunology
University of Alberta
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phone: 1-780-492-0042
fax: 1-780-492-7521
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