International
Tables for Crystallography Volume F Crystallography of biological macromolecules Edited by M. G. Rossmann and E. Arnold © International Union of Crystallography 2006 |
International Tables for Crystallography (2006). Vol. F. ch. 25.2, p. 734
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XDSCONV accepts reflection-intensity data files as produced by XSCALE or CORRECT and converts them into a format required by software packages for structure determination. XDSCONV estimates structure-factor moduli based on the assumption that the intensity data set obeys Wilson's distribution and uses a Bayesian approach to statistical inference as described by French & Wilson (1978). For anomalous intensity data, both structure-factor amplitudes and are simultaneously estimated from the Bijvoet intensity pair by a method similar to that described by Lewis & Rees (1983) – which accounts for the correlation between and . The output file generated may inherit test reflections previously used for calculating a free R factor (Brünger, 1992b) or may contain new test reflections selected by XDSCONV.
References
Brünger, A. T. (1992b). Free R value: a novel statistical quantity for assessing the accuracy of crystal structures. Nature (London), 355, 472–475.Google ScholarFrench, S. & Wilson, K. (1978). On the treatment of negative intensity observations. Acta Cryst. A34, 517–525.Google Scholar
Lewis, M. & Rees, D. C. (1983). Statistical modification of anomalous scattering differences. Acta Cryst. A39, 512–515.Google Scholar