When two into one won't go: fitting in the presence of steric hindrance and partial occupancy.

Acta Crystallogr D Biol Crystallogr

Institut de Biologie Structurale J.-P. Ebel, 42 Rue Jules Horowitz, 38027 Grenoble, France.

Published: October 2000

Combining structural data from cryo-electron microscopy (cryo-EM) and X-ray crystallography to give pseudo-atomic models of large molecular complexes has proved particularly suitable for studying viruses and viral complexes. Several groups are developing programs to fit X-ray data to EM data. These programs are in general tailored to particular problems with regard to size, symmetry, number of rigid bodies, resolution etc. Here, two approaches are described to fitting X-ray data to EM data in the presence of steric interference and their relative merits and limitations are indicated. These fitting techniques are applied to the case of the rotavirus double-layered particle (DLP) in complex with antibodies which inhibit the transcription of mRNA by the DLP. This is a particularly good test case, as the cryo-electron microscopy map of the DLP-Fab complex, the X-ray structure of the viral protein (VP6) and also that of the VP6-Fab complex are available. The estimation of partial occupancy is also considered.

Download full-text PDF

Source
http://dx.doi.org/10.1107/s0907444900009410DOI Listing

Publication Analysis

Top Keywords

presence steric
8
partial occupancy
8
cryo-electron microscopy
8
x-ray data
8
data data
8
data
5
fitting presence
4
steric hindrance
4
hindrance partial
4
occupancy combining
4

Similar Publications

Transition-metal-catalyzed selective and efficient activation of an inert C-H bond in an organic substrate is of importance for the development of streamlined synthetic methodologies. An attractive approach is the design of a metal catalyst capable of recognizing an organic substrate through noncovalent interactions to control reactivity and selectivity. We report here a spirobipyridine ligand that bears a hydroxy group that recognizes pyridine and quinoline substrates through hydrogen bonding, and in combination with an iridium catalyst enables site-selective C-H borylation.

View Article and Find Full Text PDF

Natural Organic Matter Stabilizes Pristine Nanoplastics but Destabilizes Photochemical Weathered Nanoplastics in Monovalent Electrolyte Solutions.

Environ Sci Technol

January 2025

Section of Sanitary Engineering, Department of Water Management, Faculty of Civil Engineering and Geosciences, Delft University of Technology, Stevinweg 1, 2628 CN Delft, The Netherlands.

Photochemical weathering and eco-corona formation through natural organic matter (NOM) adsorption play vital roles in the aggregation tendencies of nanoplastics (NPs) in aquatic environments. However, it remains unclear how photochemical weathering alters the adsorption patterns of NOM and the conformation of the eco-corona, subsequently affecting the aggregation tendencies of NPs. This study examined the effect of Suwannee River NOM adsorption on the aggregation kinetics of pristine and photoaged polystyrene (PS) NPs in monovalent electrolyte solutions.

View Article and Find Full Text PDF

A challenging aspect in the synthesis of covalent organic frameworks (COFs) that goes beyond the framework's structure and topology is interpenetration, where two or more independent frameworks are mechanically interlocked with each other. Such interpenetrated or interlocked frameworks are commonly found in three-dimensional (3D) COFs with large pores. However, interlocked two-dimensional (2D) COFs are rarely seen in the literature, as 2D COF layers typically crystallize in stacks that maximize stabilization through π-stacking.

View Article and Find Full Text PDF

Introduction of non-DLVO forces by nonionic surfactants brings about fascinating changes in the phase behavior of silica nanosuspensions. We show here that alterations in the interaction and wetting properties of negatively charged silica nanoparticles (Ludox® LS) in the presence of polyethylene oxide-polypropylene oxide-polyethylene oxide-based triblock copolymers called Pluronics lead to the formation of stable o/w Pickering emulsions and interparticle attraction-induced thermoresponsive liquid-liquid phase separations. The results make interesting comparisons with those reported for Ludox® TM nanosuspensions comprising larger silica nanoparticles.

View Article and Find Full Text PDF

Synthesis and Reactivity of a Bipyridyl Tantalum Complex.

Inorg Chem

January 2025

Testing and Analysis Center, Hebei Normal University, Shijiazhuang 050024, China.

The bipyridyl tantalum complex (2,6-PrCHO)Ta(bipy) () is synthesized by the reaction of (2,6-PrCHO)TaCl () and 2,2'-bipyridine in the presence of excess potassium graphite (KC). Complex coordinates readily with pyridine and 4-(dimethylamino)pyridine (dmap) to form Lewis base adducts (2,6-PrCHO)Ta(bipy)(L) (L = py (), dmap ()), and it exhibits rich redox reactivity toward small molecules: (a) single electron transfer (SET) occurs upon exposure of to phenyl sulfide or selenide dimer, giving the open-shell, bipy-centered radical complexes (2,6-PrCHO)Ta(bipy)(PhE) (E = S (), Se ()). (b) Regioselective C-C σ-bond formation via radical coupling is observed in the SET reaction of and aldehydes, ketones, or imines to furnish insertion products -, namely, sterically more crowded benzophenone, acetophenone, 2,6-dichlorobenzaldehyde, and benzophenone imine couple with C6 or C6' of bipy in , respectively, whereas sterically less hindered benzaldehyde, cyclohexanone, and benzylideneaniline couple with C2 or C2' of bipy, respectively.

View Article and Find Full Text PDF

Want AI Summaries of new PubMed Abstracts delivered to your In-box?

Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!