Perhaps some of the confusion here arises because Bragg's Law is not a
Fourier transform.
Remember, in the standard diagram of Bragg's Law, there are only two
atoms that are "d" apart. The full diffraction pattern from just two
atoms actually looks like this:
http://bl831.als.lbl.gov/~jamesh
On 1 September 2013 11:31, Frank von Delft wrote:
>
> 2.
> I'm struck by how small the improvements in R/Rfree are in Diederichs &
> Karplus (ActaD 2013, http://www.ncbi.nlm.nih.gov/pmc/articles/PMC3689524/);
> the authors don't discuss it, but what's current thinking on how to
> estimate the expe
A bit late to this thread.
1.
Juergen: Jim was not actually adopting CC*, he was asking how to make
practical use of it when faced with actual datasets fading into noise.
If I understand correctly from later responses, paired refinement is
what K&D suggest should be best practice?
2.
I'm
I forgot: you should be using FRIEDEL'S_LAW=TRUE
The HKL2000 stats look very "untypical" to me. I wonder what the completeness
is.
For the XDS processing, have you tried the hints given in the Optimization
article in XDSwiki, in particular recycling of GXPARM.XDS and using the
*_E.S.D. parameters as found in INTEGRATE.LP ?
According to your
