How good are my data and what is the resolution

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