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
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Journal ArticleDOI
An open conformation of mammalian cytochrome P450 2B4 at 1.6-Å resolution
Emily E. Scott,You Ai He,Michael R. Wester,Mark A. White,Christopher C.Q. Chin,James R. Halpert,Eric F. Johnson,C. David Stout +7 more
TL;DR: Differences between the structures of 2C5 and 2B4 suggest that defined regions of xenobiotic metabolizing P450s may adopt a substantial range of energetically accessible conformations without perturbing the overall fold, likely to facilitate substrate access, metabolic versatility, and product egress.
Journal ArticleDOI
Electrochromic conducting polymers via electrochemical polymerization of bis(2-(3,4-ethylenedioxy)thienyl) monomers
TL;DR: A series of bis(2-(3,4-ethylenedioxy)thiophene)-based monomers have been synthesized and fully characterized as discussed by the authors, and they exhibit low redox switching potentials and are quite stable in the conducting state.
Journal ArticleDOI
Structure of Bordetella pertussis virulence factor P.69 pertactin.
TL;DR: A NEW generation of whooping-cough vaccines contain P.69 pertactin, a surface-exposed domain of an outer membrane protein expressed by the virulent bacterium Bordetella pertussis1–3, a virulence factor that mediates adhesion to target mammalian cells, a reaction that is in part mediated by an RGB sequence.
Journal ArticleDOI
Structure of the RCK domain from the E. coli K+ channel and demonstration of its presence in the human BK channel.
Youxing Jiang,Alexander R. Pico,Alexander R. Pico,Martine Cadene,Brian T. Chait,Roderick MacKinnon,Roderick MacKinnon +6 more
TL;DR: The intracellular C-terminal domain structure of a six-transmembrane K+ channel from Escherichia coli has been solved by X-ray crystallography at 2.4 A resolution and it is demonstrated that an RCK domain is also present and is an important component of the gating machinery in eukaryotic large-conductance Ca2+ activated K+ channels.
Journal ArticleDOI
Protein crystallography for non-crystallographers, or how to get the best (but not more) from published macromolecular structures.
TL;DR: This review attempts to provide a brief outline of technical aspects of crystallography and to explain the meaning of some parameters that should be evaluated by users of macromolecular structures in order to interpret, but not over‐interpret, the information present in the coordinate files and in their description.
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.