About the unit cell shrinkage:
I have heard a lecture (I believe it was Andrea Thorn form G. Sheldrick
group on one of CCP4 meetings), where she mentioned a mistake in X-ray
wavelenght input (swaped 3rd and 4th digit), which no program from
integration to structure solution did not
Dear Tim,
I know that it cause rescaling and you don't have to input the number
manually most of the time recently. I just wanted to point out that it
can obviously happend. The question reminded me Andrea's lecture.
Jan
On 07/02/2015 10:34 AM, Tim Gruene wrote:
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Dear Jan,
when you input the wrong wavelength during data processing, you
rescale the Ewald sphere construction, i.e. it will result in a
different unit cell and crystal to detector distance.
I am not sure what you mean by 'which no program from
Hi Jan
Thanks for the suggestion. I checked AFAICS the wavelength is correct.
I think in any case the difference you are talking about would be far too
small to explain the effect I'm seeing (the error in the wavelength is ~
0.01% whereas I'm seeing deviations from the ideal vdW contact of up
Paul, as an aside to this, would it be possible to have it so that if the
relevant boxes in the Environment Distances menu are checked then H-bonds
and.or bumps are automatically re-calculated on re-centering? Currently
it's necessary to check off on one of the boxes every time the view is
