Multiparametric scaling of diffraction intensities

Abstract

A novel and general approach to scaling diffraction intensities is presented. The method minimizes the disagreement among multiple measurements of symmetry-related re¯ections using a stable re®nement procedure. The scale factors are described by a¯exible 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.

X-Ray Structure of Rhodobacter Capsulatus Cytochrome bc1: Comparison with its Mitochondrial and Chloroplast Counterparts

“…Integration of spot intensities from detector images, scaling the individual images, and scaling together different data sets was carried out using Denzo and Scalepack, in the HKL package (Otwinowski et al 2003). The final refinement was carried out with data from a single frozen monoclinic crystal collected in three datasets.…”

Destabilization of strigolactone receptor DWARF14 by binding of ligand and E3-ligase signaling effector DWARF3

“…The observed reflections were reduced, merged, and scaled with DENZO and SCALEPACK in the HKL2000 package [39]. Crystals of apo-D14 and D14-GR24 diffracted to resolutions of 1.5 Å and 2.0 Å, respectively.…”

Comparison of the polymorphs and solvates of two analogous fungicides—a case study of the applicability of a supramolecular synthon approach in crystal engineering

“…Absorption correction was performed with Denzo-SMN 1997 13 . The structures were solved using direct 30 methods, refined, and expanded by using Fourier techniques with the SHELX-97 software package 14 .…”