Crystallographic Diffraction Data

  The xrefin statement sets up information that is needed for all aspects of X-PLOR dealing with crystallographic diffraction data.

• Crystallographic Target Functions
• Orthogonalization Convention
• Syntax of the Xrefin Statement
  • Requirements
• Reflection Files
  • Syntax
  • Example: A Crystallographic Reflection File
  • Example: Merging Crystallographic Reflection Files
• Manipulating Reflection Data
  • Syntax
  • Requirements
  • Example: Scaling
  • Example: Definition of a Weighting Scheme
  • Example: Application of a Cutoff
  • Example: Generate a Full Data Set
  • Example: Expand a Data Set
• Partial Structure Factors
• Bulk Solvent Mask
  • Syntax
  • Requirements
  • Example: Use of a Solvent Mask for Bulk Solvent Correction
• Alternate Conformations
• Anomalous Scattering
• Special Positions
• Luzzati Plot
• Wilson Plot