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
Consensus Bayesian assessment of protein molecular mass from solution X-ray scattering data.
TL;DR: A Bayesian inference approach was developed affording an accuracy above that of the individual methods, and reports MM estimates together with a credibility interval, that can be used in combination with concentration-dependent MM methods to further validate the MM of proteins in solution, or as a reliable stand-alone tool in instances where an accurate concentration estimate is not available.
Journal ArticleDOI
Full-length extracellular region of the var2CSA variant of PfEMP1 is required for specific, high-affinity binding to CSA
Anand Srivastava,Stéphane Gangnard,Adam Round,Sébastien Dechavanne,Alexandre Juillerat,Bertrand Raynal,Grazyna Faure,Bruno Baron,Stéphanie Ramboarina,Saurabh Singh,Hassan Belrhali,Patrick England,Anita Lewit-Bentley,Artur Scherf,Graham A. Bentley,Benoit Gamain +15 more
TL;DR: It is suggested that a high-affinity, CSA-specific binding site is formed by the higher-order structure of the var2CSA extracellular region, which has important consequences for the development of an effective vaccine and therapeutic inhibitors.
Journal ArticleDOI
Conformational Space of Flexible Biological Macromolecules from Average Data
Ivano Bertini,Andrea Giachetti,Claudio Luchinat,Giacomo Parigi,Maxim V. Petoukhov,Roberta Pierattelli,Enrico Ravera,Dmitri I. Svergun +7 more
TL;DR: A rigorous method is developed to extensively sample the conformational space and to construct MO maps from experimental data, suggesting that Compact conformations in general have small MOs, whereas some extended conformations have MO as high as 35%, strongly suggesting these conformations to be most abundant in solution.
Journal ArticleDOI
The BioCAT undulator beamline 18ID: a facility for biological non-crystalline diffraction and X-ray absorption spectroscopy at the Advanced Photon Source
Robert F. Fischetti,Sergey Stepanov,Gerd Rosenbaum,Raúl A. Barrea,E. Black,David Gore,R. Heurich,Elena Kondrashkina,A. J. Kropf,S. Wang,Ke Zhang,Thomas C. Irving,Grant Bunker +12 more
TL;DR: The 18ID undulator beamline of the Biophysics Collaborative Access Team at the Advanced Photon Source, Argonne, IL, USA, is a high-performance instrument designed for, and dedicated to, the study of partially ordered and disordered biological materials using the techniques of small-angle X-ray scattering, fiber diffraction, andX-ray absorption spectroscopy.
Journal ArticleDOI
MASSHA – a graphics system for rigid-body modelling of macromolecular complexes against solution scattering data
Peter V. Konarev,Peter V. Konarev,Maxim V. Petoukhov,Maxim V. Petoukhov,Dmitri I. Svergun,Dmitri I. Svergun +5 more
TL;DR: A program, MASSHA, for three-dimensional rendering and rigid-body refinement of the quaternary structure of macromolecular complexes, which allows display and manipulation of high-resolution atomic structures and low-resolution models represented as smooth envelopes or ensembles of beads.
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.