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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Journal ArticleDOI
Complexes formed between the quadridentate, heterocyclic molecules 6,6′-bis-(5,6-dialkyl-1,2,4-triazin-3-yl)-2,2′-bipyridine (BTBP) and lanthanides(III): implications for the partitioning of actinides(III) and lanthanides(III)
TL;DR: New hydrophobic, tetradentate nitrogen heterocyclic reagents, 6,6'-bis-(5,6-dialkyl-1,2,4-triazin-3-yl)-2,2'-bipyridines (BTBPs) have been synthesised and show different conformations described as cis, trans, cis and trans, Trans, trans respectively.
Journal ArticleDOI
Deep-Blue-Emitting Heteroleptic Iridium(III) Complexes Suited for Highly Efficient Phosphorescent OLEDs
Cheng-Han Yang,Matteo Mauro,Federico Polo,Soichi Watanabe,Ingo Muenster,Roland Fröhlich,Luisa De Cola +6 more
TL;DR: In this article, the design, synthesis, and characterization of four new heteroleptic iridium(III) complexes bearing 2′,6′-difluoro-2,3′-bipyridine and pyridyl-azole ligands were also investigated.
Posted ContentDOI
Single-particle cryo-EM at atomic resolution
Takanori Nakane,Abhay Kotecha,Andrija Sente,Greg McMullan,S. Masiulis,S. Masiulis,Patricia M. G. E. Brown,Ioana T. Grigoras,Ioana T. Grigoras,Lina Malinauskaite,Tomas Malinauskas,Jonas Miehling,Lingbo Yu,D. Karia,Evgeniya V. Pechnikova,Erwin de Jong,Jeroen Keizer,Maarten Bischoff,Jamie McCormack,Peter Tiemeijer,Steven W. Hardwick,Dimitri Y. Chirgadze,Garib N. Murshudov,A. Radu Aricescu,Sjors H.W. Scheres +24 more
TL;DR: Combination of the technological advances described here with further approaches to accelerate data acquisition and improve sample quality provide a route towards routine application of cryo-EM in high-throughput screening of small molecule modulators and structure-based drug discovery.
Journal ArticleDOI
Crystal structure of UvrB, a DNA helicase adapted for nucleotide excision repair.
TL;DR: The location of conserved residues and structural comparisons allow us to predict the path of the DNA and suggest that the tight pre‐incision complex of UvrB and the damaged DNA is formed by insertion of a flexible β‐hairpin between the two DNA strands.
Journal ArticleDOI
Synthesis, structures, and reactivity of weakly coordinating anions with delocalized borate structure: the assessment of anion effects in metallocene polymerization catalysts.
Jiamin Zhou,Simon J. Lancaster,Dennis A. Walker,Stefan Beck,Mark Thornton-Pett,Manfred Bochmann +5 more
TL;DR: The formation of adducts of tris(pentafluorophenyl)borane with strongly coordinating anions such as CN(-) and [M(CN)(4)](2)(-) (M = Ni, Pd) is a synthetically facile route to the bulky, very weakly coordinatingAnions.
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.