International Tables for Crystallography
|Integration of macromolecular diffraction data
International Tables for Crystallography (2006). Vol. F, ch. 11.2, pp. 212-217 [ doi:10.1107/97809553602060000675 ]
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.
Access, prices and ordering
International Tables for Crystallography is available online as a full set of volumes through Wiley InterScience.
If you have already registered and are using a computer listed in your registration details, please email firstname.lastname@example.org for assistance.
About International Tables for CrystallographyInternational Tables for Crystallography is the definitive resource and reference work for crystallography. The series consists of eight volumes and 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.