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Phase annealing in SHELX-90: direct methods for larger structures
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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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Aluminum and zinc complexes supported by functionalized phenolate ligands: Synthesis, characterization and catalysis in the ring-opening polymerization of ε-caprolactone and rac-lactide
Cheng Zhang,Zhong-Xia Wang +1 more
TL;DR: A series of aluminum and zinc complexes supported by functionalized phenolate ligands were synthesized and characterized in this article, and the structures of complexes 3a, 4a and 5 were further characterized by single crystal X-ray diffraction techniques.
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Molecular modelling studies of N-salicylideneamino acidato complexes of oxovanadium(IV). Molecular and crystal structure of a new dinuclear LOVIV–O–VVOL mixed valence complex
João Costa Pessoa,Maria José Calhorda,Isabel Cavaco,Isabel Cavaco,Isabel Correia,M. Teresa Duarte,Vítor Félix,R.T. Henriques,M. F. M. Piedade,M. F. M. Piedade,Isabel Tomaz +10 more
TL;DR: In this paper, the Dinuclear Complex Na[V2O3(MeOsal-L-Ile)2]·H2O 1======(MeOlfl-L -Ile = 4-methoxysalicylidene-l-isoleucinate) has been prepared and characterised and its crystal structure determined.
Journal ArticleDOI
The crystal structure of the Escherichia coli MobA protein provides insight into molybdopterin guanine dinucleotide biosynthesis.
TL;DR: The crystal structure of MobA, a protein containing 194 amino acids, is presented and it is revealed that the GTP-binding site is located in the N-terminal half of the molecule, which contains another set of conserved residues presumably involved in MPT binding.
Journal ArticleDOI
Cyclopentadienylderivate von Aluminium(I)
TL;DR: In this paper, 27Al-NMR-Untersuchungen zur Bildung neuer Cyclopentadienylaluminium(I)-Derivate ausgehend von AlX (X=Cl, Br, Cp* (=C5Me5)) und MRn (n=1: M=Alkalimetall; n=2: Mg; R=Cyclopentadiylderivat (CpD) bzw. N(SiMe3)2): Bildung monomerer und t
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Pentanuclear sandwich-type Zn II -Ln III clusters based on a new Salen-like salicylamide ligand: Structure, near-infrared emission and magnetic properties
TL;DR: Two new sandwich-type heterometallic ZnII-LnIII clusters based on a methoxy substituted salicylamide Salen-like ligand, [Zn2Er3(HL)2(H2L) 2(OH)2 (NO3)3](NO3]2·2CH3OH (Zn 2Er3), [ Zn2Yb3( HL) 2 (H 2 L 2 ) 2 (NO 3 ) 3 ] 2 (2-hydroxy-4methoxy-benzamido
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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.