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Xtal2Sas

Calculates neutron scattering profiles of proteins from input structures.


Accessibility

The Xtal2sas module is accessible from the Retired section of the main menu.


Basic Usage

The purpose of the module is calculate neutron scattering profiles from a user supplied structure file. It is configured to handle trajectory input files (DCD or PDB).


Notes


Screen Shots and Description of Input Fields


This example calcualtes SANS profiles of a trajectory of 200 structures of the hiv1_gag protein.


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Example Output

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The output will indicate the number of processed frames and the location of the scattering profiles.

Results will be written to a new directory within the given "run name". For example, in the figure it is noted that the structures and dimensions were saved files within the current project directory within the chosen "run name" directory:


./run_0/xtal2sas/  

Visualization

None


Files Used and Created in Example


Limitations

Module can only calculate neutron scattering of proteins.


Reference(s) and Citations

  1. Comparison of the crystal and solution structures of calmodulin and troponin C D. B. Heirdon, J. Trewhella, Biochemistry. 27, 909-915 (1988). BIBTeX, EndNote, Plain Text

  2. Determination of the conformations of cAMP receptor protein and its T127L,S128A mutant with and without cAMP from small angle neutron scattering measurements S. Krueger, I. Gorshkova, J. Brown, J. Hoskins, K. H. McKenney, F. P. Schwarz, J. Biol. Chem. 273, 20001-20006 (1998). BIBTeX, EndNote, Plain Text

  3. SASSIE: A program to study intrinsically disordered biological molecules and macromolecular ensembles using experimental scattering restraints J. E. Curtis, S. Raghunandan, H. Nanda, S. Krueger, Comp. Phys. Comm. 183, 382-389 (2012). BIBTeX, EndNote, Plain Text


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