A probability distribution of the structure factor is established from the analysis of the effects of errors involved in the multiple-wavelength anomalous diffraction (MAD) method. This probability distribution, derived from those of the intensities, is two-dimensional for acentric reflections and uni-dimensional for centric reflections. It permits, using the centroid of the distribution, the calculation of the modulus and the phase of the 'best' structure factor. The procedure for extracting the phase and its figure of merit is presented. Tests performed on simulated data show the contribution of this method with respect to other methods which use a distribution of only the phase as a function of the error of closure.
Download full-text PDF |
Source |
---|---|
http://dx.doi.org/10.1107/S0907444993007462 | DOI Listing |
Chem Sci
December 2021
Department of Chemistry and Chemical Biology, Harvard University Cambridge MA 02139 USA
In polynuclear biological active sites, multiple electrons are needed for turnover, and the distribution of these electrons among the metal sites is affected by the structure of the active site. However, the study of the interplay between structure and redox distribution is difficult not only in biological systems but also in synthetic polynuclear clusters since most redox changes produce only one thermodynamically stable product. Here, the unusual chemistry of a sterically hindered trichromium complex allowed us to probe the relationship between structural and redox isomerism.
View Article and Find Full Text PDFBiol Chem
September 2021
Lehrstuhl für Biologische Chemie, Technische Universität München, Emil-Erlenmeyer-Forum 5, D-85354 Freising, Germany.
Bovine butyrophilin (BTN1A1) is an abundant type I transmembrane glycoprotein exposed on the surface of milk fat globules. We have solved the crystal structure of its extracellular region via multiple wavelength anomalous dispersion after incorporation of selenomethionine into the bacterially produced protein. The butyrophilin ectodomain exhibits two subdomains with immunoglobulin fold, each comprising a β-sandwich with a central disulfide bridge as well as one N-linked glycosylation.
View Article and Find Full Text PDFActa Crystallogr A Found Adv
May 2020
Complex Systems Division, Beijing Computational Science Research Center, ZPark II, Haidian, Beijing 100193, China.
Recent developments of two-color operation modes at X-ray free-electron laser facilities provide new research opportunities, such as X-ray pump/X-ray probe experiments and multiple-wavelength anomalous dispersion phasing methods. However, most existing indexing methods were developed for indexing diffraction data from monochromatic X-ray beams. Here, a new algorithm is presented for indexing two-color diffraction data, as an extension of the sparse-pattern indexing algorithm SPIND, which has been demonstrated to be capable of indexing diffraction patterns with as few as five peaks.
View Article and Find Full Text PDFAngew Chem Int Ed Engl
June 2020
Department of Chemistry, University at Albany, State University of New York, Albany, NY, 12222, USA.
A known trinuclear structure was used to design the heterobimetallic mixed-valent, mixed-ligand molecule [Co (hfac) -Na-Co (acac) ] (1). This was used as a template structure to develop heterotrimetallic molecules [Co (hfac) -Na-Fe (acac) ] (2) and [Ni (hfac) -Na-Co (acac) ] (3) via isovalent site-specific substitution at either of the cobalt positions. Diffraction methods, synchrotron resonant diffraction, and multiple-wavelength anomalous diffraction were applied beyond simple structural investigation to provide an unambiguous assignment of the positions and oxidation states for the periodic table neighbors in the heterometallic assemblies.
View Article and Find Full Text PDFIUCrJ
March 2020
Diamond Light Source Ltd, Harwell Science and Innovation Campus, Didcot OX11 0DE, England.
This study describes a method to estimate the likelihood of success in determining a macromolecular structure by X-ray crystallography and experimental single-wavelength anomalous dispersion (SAD) or multiple-wavelength anomalous dispersion (MAD) phasing based on initial data-processing statistics and sample crystal properties. Such a predictive tool can rapidly assess the usefulness of data and guide the collection of an optimal data set. The increase in data rates from modern macromolecular crystallography beamlines, together with a demand from users for real-time feedback, has led to pressure on computational resources and a need for smarter data handling.
View Article and Find Full Text PDFEnter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!