X-Ray Crystallography

  1. Data Processing and Structure Solution
    1. Processing Raw Diffraction Images
      1. Integration
        1. Spot Finding Algorithms
          1. Indexing Reflections
            1. Assigning Miller Indices
              1. Lattice Parameter Refinement
              2. Determining Intensities
                1. Background Subtraction
                  1. Profile Fitting
                2. Scaling and Merging
                  1. Scaling Between Images
                    1. Merging Equivalent Reflections
                      1. Correction for Absorption and Decay
                        1. Data Quality Statistics
                          1. R-merge
                            1. R-pim
                              1. I/σ(I)
                                1. CC1/2
                                  1. Completeness
                                    1. Redundancy
                                2. The Phase Problem
                                  1. The Missing Information in Diffraction Data
                                    1. Measured Intensities vs. Phases
                                      1. Consequences for Structure Solution
                                      2. The Fourier Transform Relationship
                                        1. Structure Factors and Electron Density
                                          1. Inverse Fourier Transform
                                          2. Importance of Phases for Electron Density Calculation
                                            1. Phase Information and Map Quality
                                          3. Methods for Phase Determination
                                            1. Direct Methods
                                              1. Principles and Applications
                                                1. Limitations
                                                2. The Patterson Method
                                                  1. Patterson Maps
                                                    1. Heavy Atom Location
                                                    2. Isomorphous Replacement
                                                      1. Principle of Isomorphous Replacement
                                                        1. Single Isomorphous Replacement
                                                          1. Multiple Isomorphous Replacement
                                                            1. Heavy Atom Derivatives
                                                            2. Anomalous Dispersion
                                                              1. Principle of Anomalous Scattering
                                                                1. Single-wavelength Anomalous Dispersion
                                                                  1. Multi-wavelength Anomalous Dispersion
                                                                    1. Choice of Anomalous Scatterers
                                                                    2. Molecular Replacement
                                                                      1. The Search Model
                                                                        1. Model Selection and Preparation
                                                                        2. The Rotation Function
                                                                        3. The Translation Function
                                                                          1. Position Search
                                                                          2. Model Refinement after Molecular Replacement