Integration, Scaling, Space-group Assignment and Post-refinement

Overview

Journal Acta Crystallogr D Biol Crystallogr

Specialty Chemistry

Date 2010 Feb 4

PMID 20124693

Citations 1351

Authors

Wolfgang Kabsch

Affiliations

Soon will be listed here.

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.

Citing Articles

MicroED Structures of Fluticasone Furoate and Fluticasone Propionate Provide New Insights into Their Function.

Lin J, Unge J, Gonen T Cryst Growth Des. 2025; 25(5):1588-1596.

PMID: 40060985 PMC: 11887049. DOI: 10.1021/acs.cgd.4c01683.

Comprehensive analysis of Enterobacteriaceae IncX plasmids reveals robust conjugation regulators PrfaH, H-NS, and conjugation-fitness tradeoff.

Yang J, Lu Y, Yu J, Cai X, Wang C, Lv L Commun Biol. 2025; 8(1):363.

PMID: 40038536 PMC: 11880322. DOI: 10.1038/s42003-025-07782-w.

Ligand Screening and Discovery using Cocktail Soaking and Automated MicroED.

Lin J, Gallenito M, Hattne J, Gonen T bioRxiv. 2025; .

PMID: 40027750 PMC: 11870483. DOI: 10.1101/2025.02.18.638921.

Phosphorylation-State Modulated Binding of HSP70: Structural Insights and Compensatory Protein Engineering.

Stewart M, Paththamperuma C, McCann C, Cottingim K, Zhang H, DelVecchio R bioRxiv. 2025; .

PMID: 40027613 PMC: 11870554. DOI: 10.1101/2025.02.17.637997.

Uncovering the Elusive Structures and Mechanisms of Prevalent Antidepressants.

Lin J, Bu G, Unge J, Gonen T Adv Ther (Weinh). 2025; 7(9).

PMID: 40012744 PMC: 11864751. DOI: 10.1002/adtp.202400117.

References

Diamond R . Profile analysis in single crystal diffractometry. Acta Crystallogr A Cryst Phys Diffr Theor Gen Crystallogr. 1969; 25(1):43-55. DOI: 10.1107/s0567739469000064. View

Evans P . Scaling and assessment of data quality. Acta Crystallogr D Biol Crystallogr. 2005; 62(Pt 1):72-82. DOI: 10.1107/S0907444905036693. View

Otwinowski Z, Minor W . Processing of X-ray diffraction data collected in oscillation mode. Methods Enzymol. 1997; 276:307-26. DOI: 10.1016/S0076-6879(97)76066-X. View

Harrison S, Winkler F, Schutt C, Durbin R . Diffraction methods for biological macromolecules. Oscillation method with large unit cells. Methods Enzymol. 1985; 114:211-37. DOI: 10.1016/0076-6879(85)14021-8. View

Pflugrath J . [19] Diffraction-data processing for electronic detectors: Theory and practice. Methods Enzymol. 1997; 276:286-306. DOI: 10.1016/S0076-6879(97)76065-8. View