International Tables for Crystallography

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International Tables for Crystallography (2006). Vol. F, Section 11.2.5.2
Integration of macromolecular diffraction data
A. G. W. Leslie. International Tables for Crystallography (2012). Vol. F, ch. 11.2, pp. 266-271  [ doi:10.1107/97809553602060000831 ]

Abstract

In this chapter the integration of macromolecular diffraction data from two-dimensional area detectors is described. Data integration refers to the process of obtaining estimates of diffracted intensities (and their standard deviations) from the raw images recorded by an X-ray detector. When collecting data, a decision has to be taken about the magnitude of the angular rotation of the crystal during the recording of each image: the rotation per image can be comparable to, or greater than, the angular reflection range of a typical reflection (coarse φ slicing), or it can be much less than the reflection width (fine φ slicing). The latter approach allows the use of three-dimensional profile fitting and, providing that the detector is relatively noise-free, improves the quality of the resulting data by minimizing the contribution of the X-ray background to the total measured intensity. Methods of integration are described and integration by simple summation and by profile fitting is discussed.


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About International Tables for Crystallography

International Tables for Crystallography is the definitive resource and reference work for crystallography. The multi-volume series comprises articles and tables of data relevant to crystallographic research and to applications of crystallographic methods in all sciences concerned with the structure and properties of materials.