Integration, scaling, space-group assignment and post-refinement

doi:10.1107/S0907444909047374

. 2010 Feb;66(Pt 2):133-44.

doi: 10.1107/S0907444909047374. Epub 2010 Jan 22.

Integration, scaling, space-group assignment and post-refinement

Wolfgang Kabsch¹

Affiliations

PMID: 20124693
PMCID: PMC2815666
DOI: 10.1107/S0907444909047374

Integration, scaling, space-group assignment and post-refinement

Wolfgang Kabsch. Acta Crystallogr D Biol Crystallogr. 2010 Feb.

. 2010 Feb;66(Pt 2):133-44.

doi: 10.1107/S0907444909047374. Epub 2010 Jan 22.

Author

Wolfgang Kabsch¹

Affiliation

¹ Max-Planck-Institut für Medizinische Forschung, Abteilung Biophysik, Jahnstrasse 29, 69120 Heidelberg, Germany. wolfgang.kabsch@mpimf-heidelberg.mpg.de

PMID: 20124693
PMCID: PMC2815666
DOI: 10.1107/S0907444909047374

Abstract

Important steps in the processing of rotation data are described that are common to most software packages. These programs differ in the details and in the methods implemented to carry out the tasks. Here, the working principles underlying the data-reduction package XDS are explained, including the new features of automatic determination of spot size and reflecting range, recognition and assignment of crystal symmetry and a highly efficient algorithm for the determination of correction/scaling factors.

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References

1. Abramowitz, M. & Stegun, I. A. (1972). Handbook of Mathematical Functions. New York: Dover Publications.
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[1] Abramowitz, M. & Stegun, I. A. (1972). Handbook of Mathematical Functions. New York: Dover Publications.

[2] Abramowitz, M. & Stegun, I. A. (1972). Handbook of Mathematical Functions. New York: Dover Publications.

[3] Bricogne, G. (1986). Proceedings of the EEC Cooperative Workshop on Position-Sensitive Detector Software (Phase III), p. 28. Paris: LURE.

[4] Bricogne, G. (1986). Proceedings of the EEC Cooperative Workshop on Position-Sensitive Detector Software (Phase III), p. 28. Paris: LURE.

[5] Diamond, R. (1966). Acta Cryst. 21, 253–266.

[6] Diamond, R. (1966). Acta Cryst. 21, 253–266.

[7] Diamond, R. (1969). Acta Cryst. A25, 43–55. - PubMed

[8] Diamond, R. (1969). Acta Cryst. A25, 43–55. - PubMed

[9] Diederichs, K. & Karplus, P. A. (1997). Nature Struct. Biol. 4, 269–275. - PubMed

[10] Diederichs, K. & Karplus, P. A. (1997). Nature Struct. Biol. 4, 269–275. - PubMed

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Integration, scaling, space-group assignment and post-refinement

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