Software

Laue Data Processing

Monochromatic Data Reduction

• HKL-2000
  • Extension of Denzo, Xdisplay, and Scalepack coordinated through a graphical interface
• Mosflm
  • Analysis of X-ray diffraction data (incorporated into ccp4i)

Crystallographic Program Suites

• CCP4
  • Collection of disparate programs covering most computations required for macromolecular crystallography

Solution Scattering

• ATSAS (http://www.embl-hamburg.de/biosaxs/software.html)
  • Program suite for small-angle scattering data analysis from biological macromolecules. Freely available.
• Nika (https://usaxs.xray.aps.anl.gov/staff/ilavsky/nika.html)
  • Program suite that can reduce area detector data into 1D “lineouts” for SAXS or WAXS. Freely available but requires the commercial package Igor Pro.
• SAXS21D
  • Python based GUI developed at BioCARS to reduce time-resolved 2D area detector images into 1D data.
• Gromacs (http://www.gromacs.org/)
  • Perform molecular dynamics calculations on proteins. Freely available