[phenixbb] So what is unique?

Kenneth A. Satyshur satyshur at wisc.edu
Tue Jul 15 08:26:58 PDT 2014

There is some disagreement on terms used to deposit data. We need a definition and an algorithm
for each definition. 

"Unique Reflections"

My definition is all the possible reflections out to the highest resolution reported not related by symmetry.
 Where can I find this? The .mtz contains a list of all HKL calculated to the highest resolution. Usually, we
are not able to measure all these diffraction spots due to limits of the detector, mechanical limits, crystal
orientation, etc. 

'Total reflections'
The depositions server asks for total reflections. I assume it wants only those unique reflections we were able to
collect, regardless of the sigma cut off. These are called 'observed'. The total we use in refinement will be a subset
of the 'unique observed' that are cut on sigma. However, some crystallographers believe that we should not cut
on sigma since some of the intensities may in fact be zero. Is this a question for the Refmac and Phenix people?

Please give us some guidance and maybe a reference or two that we can use.

Kenneth A. Satyshur, M.S.,Ph.D.
Senior Scientist
University of Wisconsin
Madison, Wisconsin 53706
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