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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Crystal structure of DMSO reductase: redox-linked changes in molybdopterin coordination.
TL;DR: In this article, the crystal structure of DMSO reductase from Rhodobacter sphaeroides reveals a monooxo molybdenum cofactor containing two molybdopterin guanine dinucleotides that asymmetrically coordinate the metal through their dithiolene groups.
Journal ArticleDOI
A Diarylethene Cocrystal that Converts Light into Mechanical Work
Masakazu Morimoto,Masahiro Irie +1 more
TL;DR: In situ X-ray crystallographic analysis revealed that the deformation of the crystal is due to the elongation of the b-axis of the unit cell, which corresponds to the long axis of the plate crystal, induced by the shape change of component diarylethene molecules upon photocyclization.
Journal ArticleDOI
Structure and mechanism of endo/exocellulase E4 from Thermomonospora fusca.
TL;DR: The crystal structure of a 68K Mr fragment of E4 (E4-68) is reported, providing evidence that E4 has two novel characteristics: first it combines ex- and endo- activities and second, when it functions as an exo-cellulase, it cleaves off cellotetraose units.
Journal ArticleDOI
Synthesis and Structure of a Monomeric Aluminum(I) Compound [{HC(CMeNAr)2}Al] (Ar=2,6–iPr2C6H3): A Stable Aluminum Analogue of a Carbene
Chunming Cui,Herbert W. Roesky,Hans-Georg Schmidt,Mathias Noltemeyer,Haijun Hao,Fanica Cimpoesu +5 more
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Structural basis for self-association and receptor recognition of human TRAF2.
TL;DR: The trimeric structure of the TRAF domain provides an avidity-based explanation for the dependence of TRAF recruitment on the oligomerization of the receptors by their trimeric extracellular ligands.
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.