small angle neutron scattering resolution calculator

#Small angle neutron scattering resolution calculator manual

An additional file (*.res) required for smearing the theoretical curve has the following format (the numbers describe a setting at RISOE SANS instrument): RowĮffective collimation slit diameter in cm.Īveraging error (accounted for in Pixel size).

#Small angle neutron scattering resolution calculator manual

See CRYSOL manual Input Files Unique to crysonĬRYSON uses both PDB file and SANS experimental data as input. Default value DNEXCH = 0.1 is generally accepted. Proportional to D 2O content, except for the main-chain NH groups, for which the probability (which belong to NH, NH 2, NH 3, OH and SH groups) are replaced by deuteriums It is assumed that all exchangeable hydrogens If D 2O content is not zero, CRYSON prompts for the fraction of ROD 2O = 6.404 is the D 2O scattering length density (10 10 cm -2) ROH 2O = -0.562 is the H 2O scattering length density (10 10 cm -2) It is used to evaluate solvent density SD: For each chain found, it is possible to provide fractionĭ 2O content in the solution (ranges from 0 to 1). Differences include: Screen TextĮnter perdeuteration for individual chain?ĬRYSON checks how many chains (molecules different by chain identifier)Īre in the PDB file. If no input files are given, interactive mode with same questions as in CRYSOL is started. Interactive Configuration Different from crysol It can be used as a third argument in order to Here the main differences are outlined: Command-Line Arguments and Options Unique to cryson Argument Generally, CRYSON uses same command line arguments and interactiveĬonfiguration as CRYSOL. If no input files are given, the configuration is done in interactive mode. Usage: $> cryson ĬRYSON accepts absolute as well as relative path to PDBFILE, EXPDATA or The instrumental distortion into account. Given SANS experimental data, CRYSONĬan fit the theoretical scattering curve by minimizing the discrepancyĬRYSON smears the theoretical curves using the resolution function to take The program uses multipole expansion of the scattering amplitudes toĬalculate the spherically averaged scattering pattern and takes intoĪccount the hydration shell, D 2O fraction as well as perdeuterationįraction for individual molecule. As an input one can use a PDB file with an X-ray or NMR structure of a protein or a Macromolecules with known atomic structure and fitting it toĮxperimental scattering curves from Small-Angle Neutron Scattering IntroductionĬRYSON is a program for evaluating the solution scattering from Protein hydration in solution: experimental observation by X-ray and neutron Svergun D.I., Richard S., Koch M.H.J., Sayers Z., Kuprin S. If you use results from CRYSON in your own publication, please cite: For detailed description, see CRYSOL manual. The following shortly describes the main differencesīetween CRYSON and CRYSOL. Processing PDB files with multiple chains and perdeuterationĬRYSON is a reimplementation of CRYSOL, adopted to work with Small-Angle Neutron.Processing PDB files with fitting interactive mode.Calculating scattering intensity without fitting.Interactive Configuration Different from crysol.Command-Line Arguments and Options Unique to cryson.© ATSAS Team, 1998-2009 Table of Contents Post all your questions about CRYSON to the ATSAS Forum.