Protein crystallography lecture outline
Queen's University Protein Function Discovery
and Department of Biomedical and Molecular Sciences
Molecular Modelling and Crystallographic Computing Facility
Crystallography and Modelling:

Outline of lecture on protein crystallography


  • description
  • symmetry (space groups)
  • asymmetric units
  • non-crystallographic symmetry
  • packing of molecules within the crystal


  • geometric description -- Bragg's law
  • properties of the Fourier transform
  • importance of the phase information

Steps of structure determination

    Phase determination

    • multiple isomorphous replacement
    • molecular replacement
    • multiple wavelength anomalous dispersion measurements

    Model building

    • skeletonization and automatic map interpretation
    • semi-automated chain tracing
    • use of rotamer libraries for side chain placement


    • least-squares refinement
    • simulated annealing (molecular dynamics) refinement

Use of PDB coordinates in modelling

  • measures of structure quality (resolution, R-factors, B-factors)
  • generating multimeric structures using symmetry operations

Protein crystallography definitions page
Links to sites for teaching crystallography
Protein crystallography lecture home page
Dr. Robert Campbell's home page