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From the Bax Group at the National Institutes of Health ...
SAXS AXES Server, Version 6m Fitting Small-Angle X-Ray Scattering Curves to the Atomic Coordinates for Proteins/RNA/DNA. |
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AXES:
Analysis of X-ray
Scattering in Explicit Solvent
Contacts:
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About AXES |
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AXES is a program that can both predict solution X-ray scattering data for a macromolecule in
explicit aqueous solvent, as well as calculate the best fit between the experimental
scattering data and a structural model.
For predicting the scattering curves, AXES accepts any PDB-formatted file
with the atomic coordinates, but currently is restricted to the following atoms:
C, O, N, H, S, P, Fe, Na, K, Cl, Cu, Zn, Mn, Mg, Ca, Pb. The PDB file can
include multiple structures as long as they are separated by lines with the
AXES can calculate best fits between experimental data and individual structures or ensembles of structures, while minimizing the use of adjustable parameters in this process. The latter include a q-independent offset due to the detector dark current fluctuations or incoherent background scattering and an adjustable scaling factor for buffer subtraction, which mimic the experimental uncertainties most commonly encountered in experimental data, as well as the increased electron density of the solvation layer. The limited use of adjustable parameters makes the fitting procedure particularly robust in distinguishing correct structures from decoys. Reference: A. Grishaev, L.A. Guo, T. Irving, and A. Bax: Improved fitting of solution X-ray scattering data to macromolecular structures and structural ensembles by explicit water modeling. J. Am. Chem. Soc. 132, 15484-15486 (2010) 381.pdf 381_supportinfo.pdf
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last update: Oct 20 2011