NMR spectroscopists are ~50 years ahead of us on this. They call it
"zero filling". Fortunately, these extra data compress very well.
-James Holton
MAD Scientist
On 3/31/2020 9:36 PM, Petr Kolenko wrote:
Dear colleagues,
We, the developers of a program for paired refinement, have found a remarkable
feature that should be shared with the community. The fact that data beyond the
arbitrary cutoff may cause an improvement of electron density and make your
models better is generally accepted. We found now that the data beyond the
dimensions of the detector are still useful, should be used in refinement,
deposited in your structure factor file and if possible, made publicly
available in data repositories as well! This leads us to a general
recommendation, please deposit your raw data including regions beyond the
detector edge or better the corner. Share the maximum available and be FAIR.
Stay safe, best regards,
Petr
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