Journal ArticleDOI
CRYSOL : a program to evaluate X-ray solution scattering of biological macromolecules from atomic coordinates
TLDR
In this paper, a program for evaluating the solution scattering from macromolecules with known atomic structure is presented, which uses multipole expansion for fast calculation of the spherically averaged scattering pattern and takes into account the hydration shell.Abstract:
A program for evaluating the solution scattering from macromolecules with known atomic structure is presented. The program uses multipole expansion for fast calculation of the spherically averaged scattering pattern and takes into account the hydration shell. Given the atomic coordinates (e.g. from the Brookhaven Protein Data Bank) it can either predict the solution scattering curve or fit the experimental scattering curve using only two free parameters, the average displaced solvent volume per atomic group and the contrast of the hydration layer. The program runs on IBM PCs and on the major UNIX platforms.read more
Citations
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Journal ArticleDOI
Unexpected fold in the circumsporozoite protein target of malaria vaccines.
TL;DR: Crystal structures showing that region III and TSR fold into a single unit, an “αTSR” domain are solved, enabling rational design of next-generation subunit vaccines and functional and medicinal chemical investigation of the conserved hydrophobic pocket.
Journal ArticleDOI
Conformational Ensembles of an Intrinsically Disordered Protein Consistent with NMR, SAXS, and Single-Molecule FRET.
Gregory-Neal W. Gomes,Mickael Krzeminski,Ashley Namini,Erik W. Martin,Tanja Mittag,Teresa Head-Gordon,Julie D. Forman-Kay,Claudiu C. Gradinaru +7 more
TL;DR: From the experimentally well supported ensembles, it is found they are consistent with independent biophysical models of Sic1's ultrasensitive binding to its partner Cdc4, and underscores the importance of integrative modelling and validation in calculating and drawing biological conclusions from IDP conformationalEnsembles.
Journal ArticleDOI
Probing counterion modulated repulsion and attraction between nucleic acid duplexes in solution
TL;DR: Results indicate that a counterion-induced attractive force between nucleic acid duplexes is not significant under physiological conditions, and an upper limit on the magnitude of the attractive potential under all tested ionic conditions is estimated.
Journal ArticleDOI
Insights into the evolution of divergent nucleotide-binding mechanisms among pseudokinases revealed by crystal structures of human and mouse MLKL.
James M. Murphy,James M. Murphy,Isabelle S Lucet,Joanne M Hildebrand,Joanne M Hildebrand,Maria C. Tanzer,Maria C. Tanzer,Samuel N. Young,Pooja Sharma,Pooja Sharma,Guillaume Lessene,Guillaume Lessene,Warren S. Alexander,Warren S. Alexander,Jeffrey J. Babon,Jeffrey J. Babon,John Silke,John Silke,Peter E. Czabotar,Peter E. Czabotar +19 more
TL;DR: The crystal structure of the human MLKL pseudokinase domain is reported and nucleotide-binding mechanisms among pseudokinases and their mechanistic divergence from conventional catalytically active protein kinases are probed by performing structure-based mutagenesis.
Journal ArticleDOI
Monitoring intermediate filament assembly by small-angle x-ray scattering reveals the molecular architecture of assembly intermediates
Anna Sokolova,Laurent Kreplak,Tatjana Wedig,Norbert Mücke,Dmitri I. Svergun,Harald Herrmann,Ueli Aebi,Sergei V. Strelkov +7 more
TL;DR: 3D molecular models of the vimentin tetramer, octamer, and ULF were constructed and it is shown that the ULF appears to be a dynamic and a relatively loosely packed structure with a roughly even mass distribution over its cross-section.
References
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Book
International tables for X-ray crystallography
Norman Fordyce McKerron Henry,Lonsdale, Kathleen, Dame,John S. Kasper,Caroline H. MacGillavry,Gerard D. Rieck,James A. Ibers,Walter C. Hamilton +6 more
Angular Momentum in Quantum Mechanics
TL;DR: In this paper, the angular momentum, one of the most fundamental quantities in all of quantum mechanics, is introduced and a concise introduction to its application in atomic, molecular, and nuclear physics is provided.
Book
Angular Momentum in Quantum Mechanics
TL;DR: In this article, the angular momentum, one of the most fundamental quantities in all of quantum mechanics, is introduced and a concise introduction to its application in atomic, molecular, and nuclear physics is provided.