Journal ArticleDOI
Phase annealing in SHELX-90: direct methods for larger structures
Reads0
Chats0
TLDR
In this article, a phase annealing method, related to the simulated-annealing approach in other optimization problems, is proposed and it is shown that it can result in an improvement of up to an order of magnitude in the chances of solving large structures at atomic resolution.Abstract:
A number of extensions to the multisolution approach to the crystallographic phase problem are discussed in which the negative quartet relations play an important role. A phase annealing method, related to the simulated annealing approach in other optimization problems, is proposed and it is shown that it can result in an improvement of up to an order of magnitude in the chances of solving large structures at atomic resolution. The ideas presented here are incorporated in the program system SHELX-90; the philosophical and mathematical background to the direct-methods part (SHELXS) of this system is described.read more
Citations
More filters
Journal ArticleDOI
Modelling the active sites of heterogeneous titanium-centred epoxidation catalysts with soluble silsesquioxane analogues
Thomas Maschmeyer,Marek C. Klunduk,Caroline M. Martin,Douglas S. Shephard,Brian F. G. Johnson,John Meurig Thomas +5 more
TL;DR: By synthesising and structurally characterising new titanosilsesquioxanes, and following the dynamics of epoxidation of cyclohexene in their presence, the tripodally anchored TiIV active sites in Ti-SiO2 heterogeneous catalysts were modelled structurally and catalytically as discussed by the authors.
Journal ArticleDOI
Crystal structure of the cytoskeleton-associated protein glycine-rich (CAP-Gly) domain.
Songlin Li,Jim Finley,Zhi-Jie Liu,Shi Hong Qiu,Hongli Chen,Chi Hao Luan,M. J. Carson,Jun Tsao,David Johnson,Guang-da Lin,Jun Zhao,Willie Thomas,Lisa Nagy,Bingdong Sha,Lawrence J. DeLucas,Bi-Cheng Wang,Ming Luo +16 more
TL;DR: The crystal structure of the CAP-Gly domain of Caenorhabditis elegans F53F4.3 protein revealed a novel protein fold containing three β-sheets, the most conserved sequence, GKNDG, is located in two consecutive sharp turns on the surface, forming the entrance to a groove.
Journal ArticleDOI
Functional Models for Catechol 1,2-Dioxygenase. Synthesis, Structure, Spectra, and Catalytic Activity of Certain Tripodal Iron(III) Complexes
TL;DR: A series of tetradentate tripodal ligands [L1−H2(L7)] have been synthesized using UV-vis spectral and electrochemical techniques as discussed by the authors, and the single-crystal X-ray structure has been determined by standard procedures and refined by least squares to a conventional R factor of 0.054.
Journal ArticleDOI
Ruthenium(II) complexes containing both arene and functionalized phosphines. Synthesis and catalytic activity for the hydrogenation of styrene and phenylacetylene
TL;DR: In this paper, the structure of the [RuCl2(p-cymene)PPh2H] complex was established by X-ray diffraction and the neutral P-coordinated ruthenium(II) complexes were determined.
Journal ArticleDOI
Occurrence of Uncommon Infinite Chains Consisting of Edge-Sharing Octahedra in a Porous Metal Organic Framework-Type Aluminum Pyromellitate Al4(OH)8[C10O8H2] (MIL-120): Synthesis, Structure, and Gas Sorption Properties
Christophe Volkringer,Thierry Loiseau,Mohamed Haouas,Francis Taulelle,Dmitry Popov,Manfred Burghammer,Christian Riekel,Claudia Zlotea,Fermin Cuevas,Michel Latroche,Delphine Phanon,Christina Knöfelv,Philip L. Llewellyn,Gérard Férey +13 more
TL;DR: In this article, a metal organic framework (MOF)-type aluminum pyromellitate or Al4(OH)8[C10O8H2]·4.8−5H2O (called MIL-120) has been hydrothermally synthesized at 210 °C for 24 hours.
References
More filters
Book
Crystallographic Computing 3: Data Collection, Structure Determination, Proteins and Databases
TL;DR: The latest in a series on crystallographic computing, this collection of 33 papers covers the full spectrum of computer applications in crystallography, including the use of micro-, mini-, and mainframe computers.