Multiparametric scaling of diffraction intensities.
A novel and general approach to scaling diffraction intensities is presented. The method minimizes the disagreement among multiple measurements of symmetry-related reflections using a stable refinement procedure. The scale factors are described by a flexible exponential function that allows different scaling corrections to be chosen and combined according to the needs of the experiment. The scaling model presented here includes: scale and temperature factor per batch of data; temperature factor as a continuous function of the radiation dose; absorption in the crystal; uneven exposure within a single diffraction image; and corrections for phenomena that depend on the diffraction peak position on the detector. This scaling model can be extended to include additional corrections for various instrumental and data-collection problems.
Otwinowski
Zbyszek
Z
Department of Biochemistry, University of Texas, Southwestern Medical Center at Dallas, TX 75390-9038, USA. zbyszek@work.swmed.edu
Borek
Dominika
D
Majewski
Wladyslaw
W
Minor
Wladek
W
D000465:Algorithms; D002138:Calibration; D018360:Crystallography, X-Ray / Q000379:methods*; D015233:Models, Statistical