Journal ArticleDOI
Phase annealing in SHELX-90: direct methods for larger structures
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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
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Synthesis and properties of a new kinetically stabilized digermyne: new insights for a germanium analogue of an alkyne.
Yusuke Sugiyama,Takahiro Sasamori,Yoshinobu Hosoi,Yukio Furukawa,Nozomi Takagi,Shigeru Nagase,Norihiro Tokitoh +6 more
TL;DR: The reduction of an overcrowded (E)-1,2-dibromodigermene, Bbt(Br)Ge=Ge( Br)Bbt (2) [Bbt = 2,6-bis[bis(trimethylsilyl)methyl]-4-[tris(trimsilyl]methyl]phenyl], with KC8 afforded a stable digermyne, BbbtGe[triple bond]GeBBT (1).
Journal ArticleDOI
An experimental and computational study on intramolecular charge transfer: a tetrathiafulvalene-fused dipyridophenazine molecule.
Chunyang Jia,Chunyang Jia,Shi-Xia Liu,Christian Tanner,Claudia Leiggener,Antonia Neels,Lionel Sanguinet,Eric Levillain,Samuel Leutwyler,Andreas Hauser,Silvio Decurtins +10 more
TL;DR: A tetrathiafulvalene-fused dipyrido[3,2-a:2',3'-c]phenazine (dppz) compound having inherent redox centers has been synthesized and structurally characterized and its electronic absorption, fluorescence emission, photoinduced intramolecular charge transfer, and electrochemical behavior have been investigated.
Journal ArticleDOI
The crystal structure of a hyperthermophilic archaeal TATA-box binding protein.
Brian S. DeDecker,Brian S. DeDecker,Brian S. DeDecker,Ronan O'Brien,Ronan O'Brien,Ronan O'Brien,Patrick J. Fleming,Patrick J. Fleming,Patrick J. Fleming,James H. Geiger,James H. Geiger,James H. Geiger,Stephen P. Jackson,Stephen P. Jackson,Stephen P. Jackson,Paul B. Sigler,Paul B. Sigler,Paul B. Sigler +17 more
TL;DR: The structure reveals possible explanations for this thermostability and these unusual DNA binding properties of P. woesei TBP and the total reliance on a hydrophobic interface with DNA may explain the enhanced affinity of PwTBP for its DNA promoter at higher temperatures and increased salt concentration.
Journal ArticleDOI
Post-synthetic structural processing in a metal-organic framework material as a mechanism for exceptional CO2/N2 selectivity.
Witold M. Bloch,Ravichandar Babarao,Matthew R. Hill,Christian J. Doonan,Christopher J. Sumby +4 more
TL;DR: This exceptional separation performance is associated with a moderate adsorption enthalpy and therefore an expected low energy cost for regeneration.
Journal ArticleDOI
Binuclear iron-sulfur complexes with bidentate phosphine ligands as active site models of Fe-hydrogenase and their catalytic proton reduction.
Weiming Gao,Jesper Ekström,Jianhui Liu,Changneng Chen,Lars Eriksson,Linhong Weng,Björn Åkermark,Licheng Sun +7 more
TL;DR: Electrochemical studies show that the complexes 3, 4, and 9 catalyze the reduction of protons to molecular hydrogen, with 4 electrolyzed already at -1.40 V versus Ag/AgNO3 (-1.0 V vs NHE).
References
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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.