Dear CCP4 users,
I am a bit confused about the use of these terms in regards to structure refinement statistics. When I process my data with SCALA, the program outputs statistics in terms of "total and unique numbers of observations". However, when I use the MTZ files with REFMAC, the final PDB file has "number of reflections". These values are of similar magnitude, but not identical. The issue is even more complicated when I look at tables of statistics between different journals. Authors often report unique reflections or unique observations.
My questions are:
1) Are these two terms interchangable?
2) Are they relevant to the different stages of processing (e.g. data collection vs structure refinement)?
3) How do I rationalize the difference between the two values?
I have read some of the widely used textbooks, but I am still confused when looking at publications. Any comments would be highly appreciated!
Kind regards,
Naveed Nadvi
Faculty of Pharmacy,
University of Sydney.
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