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New Crystal Structures (new + crystal_structure)

Distribution by Scientific Domains

Chemistry	80%

Selected Abstracts

12-Membered borophosphate rings in KNi5[P6B6O23(OH)13]

ACTA CRYSTALLOGRAPHICA SECTION C, Issue 12 2009
Olga V. Yakubovich
The title compound, potassium pentanickel hexaborophosphate tridecahydroxide, was synthesized under hydrothermal conditions from the NiCl2,K3PO4,B2O3,K2CO3,H2O system. The crystal structure was determined using single-crystal X-ray diffraction at 100,K. The KNi5[P6B6O23(OH)13] phase is cubic. For the three crystallographically distinct Ni centers, two occupy sites with 3 symmetry, while the third Ni and the K atom are located on sites. The structure is built from alternating borate and phosphate tetrahedra forming 12-membered puckered rings with K+ ions at the centers. These rings are arranged as in cubic dense sphere packing. A novel feature of the new crystal structure is the presence of linear trimers of face-sharing [NiO6] octahedra occupying the octahedral interstices of this sphere packing, and of single [NiO6] octahedra in the tetrahedral interstices. All oxygen corners of the Ni octahedra are linked to phosphate or borate tetrahedra of the 12-membered rings to form a mixed anionic framework. [source]

A new crystal form of Lys48-linked diubiquitin

ACTA CRYSTALLOGRAPHICA SECTION F (ELECTRONIC), Issue 9 2010
Jean-François Trempe
Lys48-linked polyubiquitin chains are recognized by the proteasome as a tag for the degradation of the attached substrates. Here, a new crystal form of Lys48-linked diubiquitin (Ub2) was obtained and the crystal structure was refined to 1.6,Å resolution. The structure reveals an ordered isopeptide bond in a trans configuration. All three molecules in the asymmetric unit were in the same closed conformation, in which the hydrophobic patches of both the distal and the proximal moieties interact with each other. Despite the different crystallization conditions and different crystal packing, the new crystal structure of Ub2 is similar to the previously published structure of diubiquitin, but differences are observed in the conformation of the flexible isopeptide linkage. [source]

Phase Morphology in Electrospun Zirconia Microfibers

JOURNAL OF THE AMERICAN CERAMIC SOCIETY, Issue 4 2008
Erin Davies
Electrospinning of sol,gels has been used to produce zirconium-doped polymer microfibers from zirconyl chloride and poly(vinylpyrollidone) precursors. Calcination of these structures between temperatures of 370° and 930°C resulted in the formation of zirconia nanograined microfibers whose diameters ranged from 1200 to 800 nm at the higher temperatures and whose average grain size ranged from 9 to 33 nm. X-ray diffraction analysis revealed varying amounts of monoclinic and tetragonal zirconia present in the fibers and established how this varied with calcination temperature and time. The tetragonal phase was shown to be unstable and disappeared on heating the material beyond around 750°C. The amount of zirconia yielded from the precursor material was measured and was found to be consistently greater than the theoretical yield. Average grain size within the microfibers increased with increasing calcination temperature and is effectively doubled when a 10 kPa pressure was applied. The effect of pressure also results in the creation of new crystal structures within the nanofibers and, as with traditional zirconia processing, the addition of impurity ions was found to stabilize the tetragonal phase. [source]

Selenium Derivatization of Nucleic Acids for X-Ray Crystal-Structure and Function Studies

CHEMISTRY & BIODIVERSITY, Issue 4 2010
Jia Sheng
Abstract It is estimated that over two thirds of all new crystal structures of proteins are determined via the protein selenium derivatization (selenomethionine (Se-Met) strategy). This selenium derivatization strategy via MAD (multi-wavelength anomalous dispersion) phasing has revolutionized protein X-ray crystallography. Through our pioneer research, similarly, Se has also been successfully incorporated into nucleic acids to facilitate the X-ray crystal-structure and function studies of nucleic acids. Currently, Se has been stably introduced into nucleic acids by replacing nucleotide O-atom at the positions 2,, 4,, 5,, and in nucleobases and non-bridging phosphates. The Se derivatization of nucleic acids can be achieved through solid-phase chemical synthesis and enzymatic methods, and the Se-derivatized nucleic acids (SeNA) can be easily purified by HPLC, FPLC, and gel electrophoresis to obtain high purity. It has also been demonstrated that the Se derivatization of nucleic acids facilitates the phase determination via MAD phasing without significant perturbation. A growing number of structures of DNAs, RNAs, and protein,nucleic acid complexes have been determined by the Se derivatization and MAD phasing. Furthermore, it was observed that the Se derivatization can facilitate crystallization, especially when it is introduced to the 2,-position. In addition, this novel derivatization strategy has many advantages over the conventional halogen derivatization, such as more choices of the modification sites via the atom-specific substitution of the nucleotide O-atom, better stability under X-ray radiation, and structure isomorphism. Therefore, our Se-derivatization strategy has great potentials to provide rational solutions for both phase determination and high-quality crystal growth in nucleic-acid crystallography. Moreover, the Se derivatization generates the nucleic acids with many new properties and creates a new paradigm of nucleic acids. This review summarizes the recent developments of the atomic site-specific Se derivatization of nucleic acids for structure determination and function study. Several applications of this Se-derivatization strategy in nucleic acid and protein research are also described in this review. [source]

Alcohol- O,O,-dibenzoyl-(2R,3R)-tartaric acid complexes

CHIRALITY, Issue S1 2004
Zoltán Kovári
Abstract Structures of chiral and achiral alcohol- O,O,-dibenzoyl-(2R,3R)-tartaric acid (DBTA) complexes were investigated by single-crystal X-ray diffraction (seven new crystal structures were determined). The complexes contain DBTA and chiral alcohol in 1:1, DBTA and achiral alcohol in 1:2 host,guest stoichiometry. The hydrogen bonding structures of chiral alcohol-DBTA and achiral alcohol-DBTA complexes are different, but within a subclass they are isostructural ones. Chirality 16:S23,S27, 2004. © 2004 Wiley-Liss, Inc. [source]