Analysis of Fibrous Assembly Orientations from XFEL Diffraction Data

Author(s):  
David H. Wojtas ◽  
Carolin Seuring ◽  
Kartik Ayyer ◽  
Romain D. Arnal ◽  
Alke Meents ◽  
...  
Keyword(s):  
Author(s):  
Douglas L. Dorset ◽  
Anthony J. Hancock

Lipids containing long polymethylene chains were among the first compounds subjected to electron diffraction structure analysis. It was only recently realized, however, that various distortions of thin lipid microcrystal plates, e.g. bends, polar group and methyl end plane disorders, etc. (1-3), restrict coherent scattering to the methylene subcell alone, particularly if undistorted molecular layers have well-defined end planes. Thus, ab initio crystal structure determination on a given single uncharacterized natural lipid using electron diffraction data can only hope to identify the subcell packing and the chain axis orientation with respect to the crystal surface. In lipids based on glycerol, for example, conformations of long chains and polar groups about the C-C bonds of this moiety still would remain unknown.One possible means of surmounting this difficulty is to investigate structural analogs of the material of interest in conjunction with the natural compound itself. Suitable analogs to the glycerol lipids are compounds based on the three configurational isomers of cyclopentane-1,2,3-triol shown in Fig. 1, in which three rotameric forms of the natural glycerol derivatives are fixed by the ring structure (4-7).


Author(s):  
P.R. Smith ◽  
W.E. Fowler ◽  
U. Aebi

An understanding of the specific interactions of actin with regulatory proteins has been limited by the lack of information about the structure of the actin filament. Molecular actin has been studied in actin-DNase I complexes by single crystal X-ray analysis, to a resolution of about 0.6nm, and in the electron microscope where two dimensional actin sheets have been reconstructed to a maximum resolution of 1.5nm. While these studies have shown something of the structure of individual actin molecules, essential information about the orientation of actin in the filament is still unavailable.The work of Egelman & DeRosier has, however, suggested a method which could be used to provide an initial quantitative estimate of the orientation of actin within the filament. This method involves the quantitative comparison of computed diffraction data from single actin filaments with diffraction data derived from synthetic filaments constructed using the molecular model of actin as a building block. Their preliminary work was conducted using a model consisting of two juxtaposed spheres of equal size.


Author(s):  
J. C. Russ ◽  
T. Taguchi ◽  
P. M. Peters ◽  
E. Chatfield ◽  
J. C. Russ ◽  
...  

Conventional SAD patterns as obtained in the TEM present difficulties for identification of materials such as asbestiform minerals, although diffraction data is considered to be an important method for making this purpose. The preferred orientation of the fibers and the spotty patterns that are obtained do not readily lend themselves to measurement of the integrated intensity values for each d-spacing, and even the d-spacings may be hard to determine precisely because the true center location for the broken rings requires estimation. We have implemented an automatic method for diffraction pattern measurement to overcome these problems. It automatically locates the center of patterns with high precision, measures the radius of each ring of spots in the pattern, and integrates the density of spots in that ring. The resulting spectrum of intensity vs. radius is then used just as a conventional X-ray diffractometer scan would be, to locate peaks and produce a list of d,I values suitable for search/match comparison to known or expected phases.


Author(s):  
G. E. Bacon ◽  
D. H. Titterton ◽  
C. R. Walker

AbstractNeutron-diffraction data have been collected from a KBr single crystal. 380 reflections were measured, reducing to 23 when averaged over equivalents. Data were corrected for extinction and thermal diffuse scattering and refinement yielded a neutron coherent scattering amplitude


2019 ◽  
Author(s):  
Carmen Guguta ◽  
Jan M.M. Smits ◽  
Rene de Gelder

A method for the determination of crystal structures from powder diffraction data is presented that circumvents the difficulties associated with separate indexing. For the simultaneous optimization of the parameters that describe a crystal structure a genetic algorithm is used together with a pattern matching technique based on auto and cross correlation functions.<br>


2019 ◽  
Vol 74 (4) ◽  
pp. 357-363
Author(s):  
Daniela Vitzthum ◽  
Hubert Huppertz

AbstractThe mixed cation triel borate Ga4In4B15O33(OH)3 was synthesized in a Walker-type multianvil apparatus at high-pressure/high-temperature conditions of 12.5 GPa and 1300°C. Although the product could not be reproduced in further experiments, its crystal structure could be reliably determined via single-crystal X-ray diffraction data. Ga4In4B15O33(OH)3 crystallizes in the tetragonal space group I41/a (origin choice 2) with the lattice parameters a = 11.382(2), c = 15.244(2) Å, and V = 1974.9(4) Å3. The structure of the quaternary triel borate consists of a complex network of BO4 tetrahedra, edge-sharing InO6 octahedra in dinuclear units, and very dense edge-sharing GaO6 octahedra in tetranuclear units.


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