Following integration of the observed diffraction spots, the process of `data reduction' initially aims to determine the point‐group symmetry of the data and the likely space group. This can be performed with the program POINTLESS. The scaling program then puts all the measurements on a common scale, averages measurements of symmetry‐related reflections (using the symmetry determined previously) and produces many statistics that provide the first important measures of data quality. A new scaling program, AIMLESS, implements scaling models similar to those in SCALA but adds some additional analyses. From the analyses, a number of decisions can be made about the quality of the data and whether some measurements should be discarded. The effective `resolution' of a data set is a difficult and possibly contentious question (particularly with referees of papers) and this is discussed in the light of tests comparing the data‐processing statistics with trials of refinement against observed and simulated data, and automated model‐building and comparison of maps calculated with different resolution limits. These trials show that adding weak high‐resolution data beyond the commonly used limits may make some improvement and does no harm.
Acta Crystallographica Section D – Wiley
Published: Jul 1, 2013
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