CRYSOL

Evaluation of the solution scattering from macromolecules with known atomic structure and fitting to experimental data

© ATSAS team 1995-2022

Written by D. Svergun¹, C. Barberato, M. Malfois, V. Volkov², P. Konarev¹ & M. Petoukhov^1
1European Molecular Biology Laboratory, Hamburg Outstation
EMBL c/o DESY
Notkestr. 85, Geb. 25a
22607 Hamburg
Germany
²Institute of Crystallography
Russian Academy of Sciences
Leninsky pr. 59
119333 Moscow
Russia

CRYSOL is a program for evaluating the solution scattering from macromolecules with known atomic structure and fitting it to experimental scattering curves from small angle X-ray scattering (SAXS). As an input one can use a PDB file with an X-ray or NMR structure of a protein or a protein-DNA(RNA) complex.

If you use CRYSOL 2.x in your work, please cite:
Svergun D.I., Barberato C. and Koch M.H.J. (1995) CRYSOL - a Program to Evaluate X-ray Solution Scattering of Biological Macromolecules from Atomic Coordinates. J. Appl. Cryst. 28, 768-773. DOI

CRYSOL 3.0 evaluates the hydration shell and its scattering in a different way: instead of using an envelope function, CRYSOL 3.0 "incrusts" the surfaces and interiors (were possible) of atomic structure with the dummy water beads. This way of the shell representation is more suitable for macromolecules with complex non-globular shapes and/or with cavities.

If you use CRYSOL 3.0 in your work, please cite:
Franke, D., Petoukhov, M.V., Konarev, P.V., Panjkovich, A., Tuukkanen, A., Mertens, H.D.T., Kikhney, A.G., Hajizadeh, N.R., Franklin, J.M., Jeffries, C.M. and Svergun, D.I. (2017) ATSAS 2.8: a comprehensive data analysis suite for small-angle scattering from macromolecular solutions. J. Appl. Cryst. 50(4), 1212-1225. DOI

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