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
Foundations of residual-density analysis.
Kathrin Meindl,Julian Henn +1 more
TL;DR: New and concise descriptors of the residual density are presented, namely the gross residual electrons, the net residual electrons and the fractal dimension distribution, which can in principle also be applied to space and momentum residual densities in a one-, two-, three- or higher-dimensional Euclidean space.
Journal ArticleDOI
Camelid Heavy-Chain Variable Domains Provide Efficient Combining Sites to Haptens†
Silvia Spinelli,Leon Gerardus Joseph Frenken,Pim Hermans,Theo Verrips,Kieron Brown,Mariella Tegoni,Christian Cambillau +6 more
TL;DR: This work has successfully raised llama antibodies against the hapten azo-dye Reactive Red (RR6) and determined the crystal structure of the complex between a dimer of this haptan and a VHH fragment, which provides an efficient combining site to the RR6.
Journal ArticleDOI
Syntheses of Two New 1D and 3D Networks of Cu(II) and Co(II) Using Malonate and Urotropine as Bridging Ligands: Crystal Structures and Magnetic Studies
Sanjit Konar,Partha Sarathi Mukherjee,Michael G. B. Drew,Joan Ribas,Nirmalendu Ray Chaudhuri +4 more
TL;DR: Two new metal-organic based polymeric complexes have been synthesized and characterized by X-ray crystal structure determination and magnetic studies and the fit of the magnetic data considering intralayer interaction through carboxylate pathway as well as interlayer interaction via urotropine pathway gave no satisfactory result.
Journal ArticleDOI
Fluorometric Chemosensors. Interaction of Toxic Heavy Metal Ions PbII, CdII, and HgII with Novel Mixed-Donor Phenanthroline-Containing Macrocycles: Spectrofluorometric, Conductometric, and Crystallographic Studies
M. Carla Aragoni,Massimiliano Arca,Francesco Demartin,Francesco A. Devillanova,Francesco Isaia,Alessandra Garau,Vito Lippolis,Fahimeh Jalali,Ulrich Papke,Mojtaba Shamsipur,Lorenzo Tei,and Abdollah Yari,Gaetano Verani +12 more
TL;DR: The conformation adopted by L(1)-L(3) in these species reveals the aliphatic portion of the rings folded over the plane containing the heteroaromatic moiety with the ligands trying to encapsulate the metal center within their cavity.
Journal ArticleDOI
Noncovalent Immobilization of a Pyrene-Modified Cobalt Corrole on Carbon Supports for Enhanced Electrocatalytic Oxygen Reduction and Oxygen Evolution in Aqueous Solutions
Haitao Lei,Chengyu Liu,Zhaojun Wang,Zongyao Zhang,Meining Zhang,Xingmao Chang,Wei Zhang,Rui Cao,Rui Cao +8 more
TL;DR: In this paper, a Co complex of 5,15-bis(pentafluorophenyl)-10-(4)-(1-pyrenyl)phenylcorrole bearing a pyrene substituent was synthesized.
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.