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
Organometallic Half-Sandwich Iridium Anticancer Complexes
Zhe Liu,Abraha Habtemariam,Ana M. Pizarro,Sally A. Fletcher,Anna Kisova,Oldrich Vrana,Luca Salassa,Pieter C. A. Bruijnincx,Guy J. Clarkson,Viktor Brabec,Peter J. Sadler +10 more
TL;DR: The hydrophobicity and intercalative ability of Cp (xph) and Cp(xbiph) make a major contribution to the anticancer potency of their Ir(III) complexes.
Journal ArticleDOI
A novel DNA-binding motif in MarA: The first structure for an AraC family transcriptional activator
TL;DR: A crystal structure for a member of the AraC prokaryotic transcriptional activator family, MarA, in complex with its cognate DNA-binding site is described, finding extensive interactions between the recognition helices and the DNA major groove provide the sequence specificity.
Journal ArticleDOI
Type IV Pilin Structure and Assembly: X-Ray and EM Analyses of Vibrio cholerae Toxin-Coregulated Pilus and Pseudomonas aeruginosa PAK Pilin
Lisa Craig,Ronald K. Taylor,Michael E. Pique,Brian D. Adair,Andrew S. Arvai,Mona Singh,S.J. Lloyd,David S. Shin,Elizabeth D. Getzoff,Mark Yeager,Mark Yeager,Katrina T. Forest,John A. Tainer,John A. Tainer +13 more
TL;DR: Pilin assembly into type IV pili is required for virulence by bacterial pathogens that cause diseases such as cholera, pneumonia, gonorrhea, and meningitis.
Book ChapterDOI
Automated refinement for protein crystallography.
Victor S. Lamzin,Keith S. Wilson +1 more
TL;DR: This chapter discusses an automated refinement procedure (ARP) for proteins that uses atomicity as the main property of the structure and differs completely from, for example, direct methods that are based on atomicity through statistical relationships between amplitudes of structure factors.
Journal ArticleDOI
Anion Selective Recognition and Sensing by Novel Macrocyclic Transition Metal Receptor Systems. 1H NMR, Electrochemical, and Photophysical Investigations
Paul D. Beer,Fridrich Szemes,Vincenzo Balzani,Claudio M. Salà,Michael G. B. Drew,Simon W. Dent,Mauro Maestri +6 more
TL;DR: A series of novel redox-active and photoactive ruthenium(II) and osmium (II) bipyridyl-, ferrocene-, and cobaltocenium-containing macrocyclic receptors with the dual capability of selectively sensing anionic guest species via electrochemical and optical methodologies have been prepared as discussed by the authors.
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.