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
Solution Structure of the 128 kDa Enzyme I Dimer from Escherichia coli and its 146 kDa Complex With HPr Using Residual Dipolar Couplings and Small and Wide Angle X-Ray Scattering
Charles D. Schwieters,Jeong-Yong Suh,Alexander Grishaev,Rodolfo Ghirlando,Yuki Takayama,G. Marius Clore +5 more
TL;DR: Comparison of the structures of the free EI and the EI-HPr complex with that of the crystal structure of a trapped phosphorylated EI intermediate reveals large hinge body rotations of the two subdomains comprising the EIN domain, as well as of the Ein domain relative to the dimeric EIC domain, shedding light on the structural transitions that accompany the catalytic cycle of EI.
Journal ArticleDOI
Idiosyncratically tuned switching behavior of riboswitch aptamer domains revealed by comparative small-angle X-ray scattering analysis
TL;DR: A global conformational change of the metabolite-binding domain is not a requirement for riboswitch function and the range of behaviors observed by SAXS reflects adaptation of riboswitches to the regulatory requirements of their individual genomic context.
Journal ArticleDOI
Heat-induced unfolding of neocarzinostatin, a small all-beta protein investigated by small-angle X-ray scattering.
TL;DR: The failure of the simple thermodynamic model suggests that there is more than the single intermediate structure required by singular value decomposition analysis, and the classical model of three thermodynamically well-defined states is used to account for the data.
Journal ArticleDOI
Structures of carboxylic acid reductase reveal domain dynamics underlying catalysis.
Deepankar Gahloth,Mark S. Dunstan,Daniela Quaglia,Evaldas Klumbys,Michael P. Lockhart-Cairns,A. Hill,Sasha R. Derrington,Nigel S. Scrutton,Nicholas J. Turner,David Leys +9 more
TL;DR: It is proposed that molecular interactions between initiation and termination domains are limited to competing PCP docking sites, and the fact that (R)-pantetheine can support CAR activity for mixtures of the isolated domains suggests directions for further development of CAR as a biocatalyst.
Journal ArticleDOI
Structural basis for glucose tolerance in GH1 β-glucosidases
Priscila Oliveira de Giuseppe,Tatiana de Arruda Campos Brasil de Souza,Flavio Henrique Moreira Souza,Letícia Maria Zanphorlin,Carla Botelho Machado,Richard J. Ward,João Atílio Jorge,Rosa dos Prazeres Melo Furriel,Mário T. Murakami +8 more
TL;DR: The first crystal structure of a fungal β-glucosidase stimulated by glucose was solved in native and glucose-complexed forms, revealing that the shape and electrostatic properties of the entrance to the active site, including the +2 subsite, determine glucose tolerance.
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.