2018Rupp Problems

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Rupp, B. Against Method: Table 1-Cui Bono? Structure, 2018 , 26 , 919-923


The almost universally required "Table 1," summarizing data-collection and data-processing statistics, has in its present form outlived its usefulness in almost all publications of biomolecular crystal structure reports. Information contained in "Table 1" is insufficient to evaluate or repeat the experiment; is redundant with information extractable from deposited diffraction data; and includes data items whose meaning is under increased scrutiny in the crystallographic community. Direct and consistent extraction and analysis of data quality metrics from preferably unmerged intensity data with graphical presentation of reciprocal space features, including impact on map and model features, should replace "Table 1."




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