International
Tables for
Crystallography
Volume F
Crystallography of biological macromolecules
Edited by M. G. Rossmann and E. Arnold

International Tables for Crystallography (2006). Vol. F, ch. 25.2, p. 734   | 1 | 2 |

Section 25.2.9.2.5. XDSCONV

W. Kabscht*

25.2.9.2.5. XDSCONV

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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)[link]. For anomalous intensity data, both structure-factor amplitudes [F_{hkl}] and [F_{\bar{h}\bar{k}\bar{l}}] are simultaneously estimated from the Bijvoet intensity pair by a method similar to that described by Lewis & Rees (1983)[link] – which accounts for the correlation between [I_{hkl}] and [I_{\bar{h}\bar{k}\bar{l}}]. The output file generated may inherit test reflections previously used for calculating a free R factor (Brünger, 1992b[link]) 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 Scholar
French, 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








































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