Open AccessIntegration of macromolecular diffraction data
Author(s) -
Leslie A. G. W.
Publication year - 1999
Publication title -
acta crystallographica section d
Language(s) - English
Resource type - Journals
ISSN - 1399-0047
DOI - 10.1107/s090744499900846x
Subject(s) - diffraction , poisson distribution , standard error , statistics , numerical integration , optics , statistical physics , mathematics , algorithm , physics , mathematical analysis
Diffraction intensities can be evaluated by two distinct procedures: summation integration and profile fitting. Equations are derived for evaluating the intensities and their standard errors for both cases, based on Poisson statistics. These equations highlight the importance of the contribution of the X‐ray background to the standard error and give an estimate of the improvement which can be achieved by profile fitting. Profile fitting offers additional advantages in allowing estimation of saturated reflections and in dealing with incompletely resolved diffraction spots.