The first protein crystal structure determined from high-resolution X-ray powder diffraction data: a variant of T3R3human insulin–zinc complex produced by grinding

2000 ◽  
Vol 56 (12) ◽  
pp. 1549-1553 ◽  
Author(s):  
R. B. Von Dreele ◽  
P. W. Stephens ◽  
G. D. Smith ◽  
R. H. Blessing
Keyword(s):  
Crystal Structure ◽  
High Resolution ◽  
Powder Diffraction ◽  
Diffraction Data ◽  
Zinc Complex ◽  
Protein Crystal ◽  
Powder Diffraction Data ◽  
X Ray ◽  
Protein Crystal Structure

Combined Rietveld and stereochemical restraint refinement of a protein crystal structure

1999 ◽  
Vol 32 (6) ◽  
pp. 1084-1089 ◽  
Author(s):  
R. B. Von Dreele
Keyword(s):  
Crystal Structure ◽  
High Resolution ◽  
Single Crystal ◽  
Powder Diffraction ◽  
Diffraction Data ◽  
Tertiary Structure ◽  
Protein Crystal ◽  
Powder Diffraction Data ◽  
X Ray ◽  
Protein Crystal Structure

By combining high-resolution X-ray powder diffraction data and stereochemical restraints, Rietveld refinement of protein crystal structures has been shown to be feasible. A refinement of the 1261-atom protein metmyoglobin was achieved by combining 5338 stereochemical restraints with a 4648-step (dmin= 3.3 Å) powder diffraction pattern to give the residualsRwp= 2.32%,Rp= 1.66%,R(F2) = 3.10%. The resulting tertiary structure of the protein is essentially identical to that obtained from previous single-crystal studies.

Crystal structure determination of mebendazole form A using high‐resolution synchrotron x‐ray powder diffraction data

2010 ◽  
Vol 99 (4) ◽  
pp. 1734-1744 ◽  
Author(s):  
Fabio Furlan Ferreira ◽  
Selma Gutierrez Antonio ◽  
Paulo César Pires Rosa ◽  
Carlos de Oliveira Paiva‐Santos
Keyword(s):  
Crystal Structure ◽  
High Resolution ◽  
Powder Diffraction ◽  
Diffraction Data ◽  
Structure Determination ◽  
Crystal Structure Determination ◽  
Powder Diffraction Data ◽  
X Ray

Crystallographic study of ternary ordered skutterudite IrGe1.5Se1.5

2010 ◽  
Vol 25 (3) ◽  
pp. 247-252 ◽  
Author(s):  
F. Laufek ◽  
J. Návrátil
Keyword(s):  
Crystal Structure ◽  
Powder Diffraction ◽  
Diffraction Data ◽  
Rietveld Method ◽  
Crystallographic Data ◽  
Powder Diffraction Data ◽  
X Ray ◽  
Crystallographic Study ◽  
Related Phase ◽  
The Ideal

The crystal structure of skutterudite-related phase IrGe1.5Se1.5 has been refined by the Rietveld method from laboratory X-ray powder diffraction data. Refined crystallographic data for IrGe1.5Se1.5 are a=12.0890(2) Å, c=14.8796(3) Å, V=1883.23(6) Å3, space group R3 (No. 148), Z=24, and Dc=8.87 g/cm3. Its crystal structure can be derived from the ideal skutterudite structure (CoAs3), where Se and Ge atoms are ordered in layers perpendicular to the [111] direction of the original skutterudite cell. Weak distortions of the anion and cation sublattices were also observed.

The crystal structures of solvent-free alkali-metal squarates from powder diffraction data

2005 ◽  
Vol 220 (11) ◽  
Author(s):  
Robert E. Dinnebier ◽  
Hanne Nuss ◽  
Martin Jansen
Keyword(s):  
High Resolution ◽  
Alkali Metal ◽  
Crystal Structures ◽  
Powder Diffraction ◽  
Diffraction Data ◽  
Room Temperature ◽  
Solvent Free ◽  
Crystallographic Data ◽  
Powder Diffraction Data ◽  
X Ray

AbstractThe crystal structures of solvent-free lithium, sodium, rubidium, and cesium squarates have been determined from high resolution synchrotron and X-ray laboratory powder patterns. Crystallographic data at room temperature of Li

Preparation and crystal structure of garnet-type calcium zirconium germanate Ca4ZrGe3O12

2016 ◽  
Vol 31 (4) ◽  
pp. 292-294 ◽  
Author(s):  
V. D. Zhuravlev ◽  
A. P. Tyutyunnik ◽  
N. I. Lobachevskaya
Keyword(s):  
Crystal Structure ◽  
Unit Cell Parameter ◽  
Powder Diffraction ◽  
Diffraction Data ◽  
Cell Parameter ◽  
Polycrystalline Sample ◽  
Structural Formula ◽  
Powder Diffraction Data ◽  
Structural Refinement ◽  
X Ray

A polycrystalline sample of Ca4ZrGe3O12 was synthesized using the nitrate–citrate method and heated at 850–1100 °C. Structural refinement based on X-ray powder diffraction data showed that the crystal structure is of the garnet type with a cubic unit-cell parameter [a = 12.71299(3) Å] and the space group Ia$\bar 3$d. The structural formula is presented as Ca3[CaZr]octa[Ge]tetraO12.

scholarly journals Island model with genetic algorithm for solution of crystal structure from X-ray powder diffraction data

2019 ◽  
Vol 537 ◽  
pp. 022002 ◽  
Author(s):  
Aleksandr N Zaloga ◽  
Sergey V Burakov ◽  
Igor S Yakimov ◽  
Konstantin A Gusev ◽  
Petr S Dubinin
Keyword(s):  
Crystal Structure ◽  
Genetic Algorithm ◽  
Powder Diffraction ◽  
Diffraction Data ◽  
Island Model ◽  
Powder Diffraction Data ◽  
X Ray
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