A new least‐squares refinement technique based on the fast Fourier transform algorithm: erratum

By R. C. Agarwal. 1978

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Towards automated crystallographic structure refinement with phenix.refine (2012, background): “(iii) Different minimization methods imply different convergence radii for different model parameters (such as, for example, coordinates and ADPs) or for the same kind of parameters that have a large spread in magnitude (Agarwal, 1978; Tronrud, 1994).”
Crystal structures (2004, unknown): “This changed when Fourier methods, which were developed for small-molecule structure refinement (Booth, 1946; Cochran, 1948; Cruickshank, 1952, 1956), were formalized for macromolecules (Ten Eyck, 1977; Agarwal, 1978).”
SFCHECK: a unified set of procedures for evaluating the quality of macromolecular structure-factor data and their agreement with the atomic model. (1999, methodology): “SFCHECK uses the diagonal terms of the second-derivative matrix of the least-squares equations to approximate the curvature (Agarwal, 1978; Murshudov et al., 1997), curvature 2 2 P h2Fobs =a2Vunit cell: For the missing re¯ections, the program uses the average value of (F) for the corresponding…”