International Tables for Crystallography

Copyright © 1999-2012 by John Wiley and Sons, Inc. All Rights Reserved.

International Tables for Crystallography

Online ISBN: 9780470685754

DOI: 10.1107/97809553602060000001

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  1. Symmetry Database
  2. Volume A Space-group symmetry
    1. First Online Edition (2006)
      1. Part 1 Symbols and terms used in this volume
        1. Chapter 1.1 Printed symbols for crystallographic items
        2. Chapter 1.2 Printed symbols for conventional centring types
        3. Chapter 1.3 Printed symbols for symmetry elements
        4. Chapter 1.4 Graphical symbols for symmetry elements in one, two and three dimensions
      2. Part 2 Guide to the use of the space-group tables
        1. Chapter 2.1 Classification and coordinate systems of space groups
        2. Chapter 2.2 Contents and arrangement of the tables
      3. Part 3 Determination of space groups
        1. Chapter 3.1 Space-group determination and diffraction symbols
      4. Part 4 Synoptic tables of space-group symbols
        1. Chapter 4.1 Introduction to the synoptic tables
        2. Chapter 4.2 Symbols for plane groups (two-dimensional space groups)
        3. Chapter 4.3 Symbols for space groups
      5. Part 5 Transformations in crystallography
        1. Chapter 5.1 Transformations of the coordinate system (unit-cell transformations)
        2. Chapter 5.2 Transformations of symmetry operations (motions)
      6. Part 6 The 17 plane groups (two-dimensional space groups)
        1. Chapter 6.1 The 17 plane groups (two-dimensional space groups)
      7. Part 7 The 230 space groups
        1. Chapter 7.1 The 230 space groups
      8. Part 8 Introduction to space-group symmetry
        1. Chapter 8.1 Basic concepts
        2. Chapter 8.2 Classifications of space groups, point groups and lattices
        3. Chapter 8.3 Special topics on space groups
      9. Part 9 Crystal lattices
        1. Chapter 9.1 Bases, lattices, Bravais lattices and other classifications
        2. Chapter 9.2 Reduced bases
        3. Chapter 9.3 Further properties of lattices
      10. Part 10 Point groups and crystal classes
        1. Chapter 10.1 Crystallographic and noncrystallographic point groups
        2. Chapter 10.2 Point-group symmetry and physical properties of crystals
      11. Part 11 Symmetry operations
        1. Chapter 11.1 Point coordinates, symmetry operations and their symbols
        2. Chapter 11.2 Derivation of symbols and coordinate triplets
      12. Part 12 Space-group symbols and their use
        1. Chapter 12.1 Point-group symbols
        2. Chapter 12.2 Space-group symbols
        3. Chapter 12.3 Properties of the international symbols
        4. Chapter 12.4 Changes introduced in space-group symbols since 1935
      13. Part 13 Isomorphic subgroups of space groups
        1. Chapter 13.1 Isomorphic subgroups
        2. Chapter 13.2 Derivative lattices
      14. Part 14 Lattice complexes
        1. Chapter 14.1 Introduction and definition
        2. Chapter 14.2 Symbols and properties of lattice complexes
        3. Chapter 14.3 Applications of the lattice-complex concept
      15. Part 15 Normalizers of space groups and their use in crystallography
        1. Chapter 15.1 Introduction and definitions
        2. Chapter 15.2 Euclidean and affine normalizers of plane groups and space groups
        3. Chapter 15.3 Examples of the use of normalizers
        4. Chapter 15.4 Normalizers of point groups
  3. Volume A1 Symmetry relations between space groups
    1. Second Online Edition (2011)
      1. Part 1 Space groups and their subgroups
        1. Chapter 1.1 Historical introduction
        2. Chapter 1.2 General introduction to the subgroups of space groups
        3. Chapter 1.3 Computer checking of the subgroup data
        4. Chapter 1.4 The mathematical background of the subgroup tables
        5. Chapter 1.5 Remarks on Wyckoff positions
        6. Chapter 1.6 Relating crystal structures by group–subgroup relations
        7. Chapter 1.7 The Bilbao Crystallographic Server
      2. Part 2 Maximal subgroups of the plane groups and space groups
        1. Chapter 2.1 Guide to the subgroup tables and graphs
        2. Chapter 2.2 Tables of maximal subgroups of the plane groups
        3. Chapter 2.3 Tables of maximal subgroups of the space groups
        4. Chapter 2.4 Graphs for translationengleiche subgroups
        5. Chapter 2.5 Graphs for klassengleiche subgroups
      3. Part 3 Relations between the Wyckoff positions
        1. Chapter 3.1 Guide to the tables
        2. Chapter 3.2 Tables of the relations of the Wyckoff positions
    2. First Online Edition (2006)
      1. Part 1 Space groups and their subgroups
        1. Chapter 1.1 Historical introduction
        2. Chapter 1.2 General introduction to the subgroups of space groups
        3. Chapter 1.3 Remarks on Wyckoff positions
        4. Chapter 1.4 Computer checking of the subgroup data
        5. Chapter 1.5 The mathematical background of the subgroup tables
      2. Part 2 Maximal subgroups of the plane groups and space groups
        1. Chapter 2.1 Guide to the subgroup tables and graphs
        2. Chapter 2.2 Tables of maximal subgroups of the plane groups
        3. Chapter 2.3 Tables of maximal subgroups of the space groups
        4. Chapter 2.4 Graphs for translationengleiche subgroups
        5. Chapter 2.5 Graphs for klassengleiche subgroups
      3. Part 3 Relations between the Wyckoff positions
        1. Chapter 3.1 Guide to the tables
        2. Chapter 3.2 Tables of the relations of the Wyckoff positions
  4. Volume B Reciprocal space
    1. Second Online Edition (2010)
      1. Part 1 General relationships and techniques
        1. Chapter 1.1 Reciprocal space in crystallography
        2. Chapter 1.2 The structure factor
        3. Chapter 1.3 Fourier transforms in crystallography: theory, algorithms and applications
        4. Chapter 1.4 Symmetry in reciprocal space
        5. Chapter 1.5 Crystallographic viewpoints in the classification of space-group representations
      2. Part 2 Reciprocal space in crystal-structure determination
        1. Chapter 2.1 Statistical properties of the weighted reciprocal lattice
        2. Chapter 2.2 Direct methods
        3. Chapter 2.3 Patterson and molecular replacement techniques, and the use of noncrystallographic symmetry in phasing
        4. Chapter 2.4 Isomorphous replacement and anomalous scattering
        5. Chapter 2.5 Electron diffraction and electron microscopy in structure determination
      3. Part 3 Dual bases in crystallographic computing
        1. Chapter 3.1 Distances, angles, and their standard uncertainties
        2. Chapter 3.2 The least-squares plane
        3. Chapter 3.3 Molecular modelling and graphics
        4. Chapter 3.4 Accelerated convergence treatment of R–n lattice sums
        5. Chapter 3.5 Extensions of the Ewald method for Coulomb interactions in crystals
      4. Part 4 Diffuse scattering and related topics
        1. Chapter 4.1 Thermal diffuse scattering of X-rays and neutrons
        2. Chapter 4.2 Disorder diffuse scattering of X-rays and neutrons
        3. Chapter 4.3 Diffuse scattering in electron diffraction
        4. Chapter 4.4 Scattering from mesomorphic structures
        5. Chapter 4.5 Polymer crystallography
        6. Chapter 4.6 Reciprocal-space images of aperiodic crystals
      5. Part 5 Dynamical theory and its applications
        1. Chapter 5.1 Dynamical theory of X-ray diffraction
        2. Chapter 5.2 Dynamical theory of electron diffraction
        3. Chapter 5.3 Dynamical theory of neutron diffraction
    2. First Online Edition (2006)
      1. Part 1 General relationships and techniques
        1. Chapter 1.1 Reciprocal space in crystallography
        2. Chapter 1.2 The structure factor
        3. Chapter 1.3 Fourier transforms in crystallography: theory, algorithms and applications
        4. Chapter 1.4 Symmetry in reciprocal space
        5. Chapter 1.5 Crystallographic viewpoints in the classification of space-group representations
      2. Part 2 Reciprocal space in crystal-structure determination
        1. Chapter 2.1 Statistical properties of the weighted reciprocal lattice
        2. Chapter 2.2 Direct methods
        3. Chapter 2.3 Patterson and molecular-replacement techniques
        4. Chapter 2.4 Isomorphous replacement and anomalous scattering
        5. Chapter 2.5 Electron diffraction and electron microscopy in structure determination
      3. Part 3 Dual bases in crystallographic computing
        1. Chapter 3.1 Distances, angles, and their standard uncertainties
        2. Chapter 3.2 The least-squares plane
        3. Chapter 3.3 Molecular modelling and graphics
        4. Chapter 3.4 Accelerated convergence treatment of R–n lattice sums
      4. Part 4 Diffuse scattering and related topics
        1. Chapter 4.1 Thermal diffuse scattering of X-rays and neutrons
        2. Chapter 4.2 Disorder diffuse scattering of X-rays and neutrons
        3. Chapter 4.3 Diffuse scattering in electron diffraction
        4. Chapter 4.4 Scattering from mesomorphic structures
        5. Chapter 4.5 Polymer crystallography
        6. Chapter 4.6 Reciprocal-space images of aperiodic crystals
      5. Part 5 Dynamical theory and its applications
        1. Chapter 5.1 Dynamical theory of X-ray diffraction
        2. Chapter 5.2 Dynamical theory of electron diffraction
        3. Chapter 5.3 Dynamical theory of neutron diffraction
  5. Volume C Mathematical, physical and chemical tables
    1. First Online Edition (2006)
      1. Part 1 Crystal geometry and symmetry
        1. Chapter 1.1 Summary of general formulae
        2. Chapter 1.2 Application to the crystal systems
        3. Chapter 1.3 Twinning
        4. Chapter 1.4 Arithmetic crystal classes and symmorphic space groups
      2. Part 2 Diffraction geometry and its practical realization
        1. Chapter 2.1 Classification of experimental techniques
        2. Chapter 2.2 Single-crystal X-ray techniques
        3. Chapter 2.3 Powder and related techniques: X-ray techniques
        4. Chapter 2.4 Powder and related techniques: electron and neutron techniques
        5. Chapter 2.5 Energy-dispersive techniques
        6. Chapter 2.6 Small-angle techniques
        7. Chapter 2.7 Topography
        8. Chapter 2.8 Neutron diffraction topography
        9. Chapter 2.9 Neutron reflectometry
      3. Part 3 Preparation and examination of specimens
        1. Chapter 3.1 Preparation, selection, and investigation of specimens
        2. Chapter 3.2 Determination of the density of solids
        3. Chapter 3.3 Measurement of refractive index
        4. Chapter 3.4 Mounting and setting of specimens for X-ray crystallographic studies
        5. Chapter 3.5 Preparation of specimens for electron diffraction and electron microscopy
        6. Chapter 3.6 Specimens for neutron diffraction
      4. Part 4 Production and properties of radiations
        1. Chapter 4.1 Radiations used in crystallography
        2. Chapter 4.2 X-rays
        3. Chapter 4.3 Electron diffraction
        4. Chapter 4.4 Neutron techniques
      5. Part 5 Determination of lattice parameters
        1. Chapter 5.1 Introduction
        2. Chapter 5.2 X-ray diffraction methods: polycrystalline
        3. Chapter 5.3 X-ray diffraction methods: single crystal
        4. Chapter 5.4 Electron-diffraction methods
        5. Chapter 5.5 Neutron methods
      6. Part 6 Interpretation of diffracted intensities
        1. Chapter 6.1 Intensity of diffracted intensities
        2. Chapter 6.2 Trigonometric intensity factors
        3. Chapter 6.3 X-ray absorption
        4. Chapter 6.4 The flow of radiation in a real crystal
      7. Part 7 Measurement of intensities
        1. Chapter 7.1 Detectors for X-rays
        2. Chapter 7.2 Detectors for electrons
        3. Chapter 7.3 Thermal neutron detection
        4. Chapter 7.4 Correction of systematic errors
        5. Chapter 7.5 Statistical fluctuations
      8. Part 8 Refinement of structural parameters
        1. Chapter 8.1 Least squares
        2. Chapter 8.2 Other refinement methods
        3. Chapter 8.3 Constraints and restraints in refinement
        4. Chapter 8.4 Statistical significance tests
        5. Chapter 8.5 Detection and treatment of systematic error
        6. Chapter 8.6 The Rietveld method
        7. Chapter 8.7 Analysis of charge and spin densities
        8. Chapter 8.8 Accurate structure-factor determination with electron diffraction
      9. Part 9 Basic structural features
        1. Chapter 9.1 Sphere packings and packings of ellipsoids
        2. Chapter 9.2 Layer stacking
        3. Chapter 9.3 Typical interatomic distances: metals and alloys
        4. Chapter 9.4 Typical interatomic distances: inorganic compounds
        5. Chapter 9.5 Typical interatomic distances: organic compounds
        6. Chapter 9.6 Typical interatomic distances: organometallic compounds and coordination complexes of the d- and f-block metals
        7. Chapter 9.7 The space-group distribution of molecular organic structures
        8. Chapter 9.8 Incommensurate and commensurate modulated structures
      10. Part 10 Precautions against radiation injury
        1. Chapter 10.1 Introduction
        2. Chapter 10.2 Protection from ionizing radiation
        3. Chapter 10.3 Responsible bodies
  6. Volume D Physical properties of crystals
    1. First Online Edition (2006)
      1. Part 1 Tensorial aspects of physical properties
        1. Chapter 1.1 Introduction to the properties of tensors
        2. Chapter 1.2 Representations of crystallographic groups
        3. Chapter 1.3 Elastic properties
        4. Chapter 1.4 Thermal expansion
        5. Chapter 1.5 Magnetic properties
        6. Chapter 1.6 Classical linear crystal optics
        7. Chapter 1.7 Nonlinear optical properties
        8. Chapter 1.8 Transport properties
        9. Chapter 1.9 Atomic displacement parameters
        10. Chapter 1.10 Tensors in quasiperiodic structures
      2. Part 2 Symmetry aspects of excitations
        1. Chapter 2.1 Phonons
        2. Chapter 2.2 Electrons
        3. Chapter 2.3 Raman scattering
        4. Chapter 2.4 Brillouin scattering
      3. Part 3 Symmetry aspects of phase transitions, twinning and domain structures
        1. Chapter 3.1 Structural phase transitions
        2. Chapter 3.2 Twinning and domain structures
        3. Chapter 3.3 Twinning of crystals
        4. Chapter 3.4 Domain structures
  7. Volume E Subperiodic groups
    1. Second Online Edition (2010)
      1. Part 1 Subperiodic group tables: frieze-group, rod-group and layer-group types
        1. Chapter 1.1 Symbols and terms used in Parts 1–4
        2. Chapter 1.2 Guide to the use of the subperiodic group tables
      2. Part 2 The 7 frieze groups
        1. Chapter 2.1 The 7 frieze groups
      3. Part 3 The 75 rod groups
        1. Chapter 3.1 The 75 rod groups
      4. Part 4 The 80 layer groups
        1. Chapter 4.1 The 80 layer groups
      5. Part 5 Scanning of space groups
        1. Chapter 5.1 Symbols used in Parts 5 and 6
        2. Chapter 5.2 Guide to the use of the scanning tables
      6. Part 6 The scanning tables
        1. Chapter 6.1 The scanning tables
    2. First Online Edition (2006)
      1. Part 1 Subperiodic group tables: frieze-group, rod-group and layer-group types
        1. Chapter 1.1 Symbols and terms used in Parts 1–4
        2. Chapter 1.2 Guide to the use of the subperiodic group tables
      2. Part 2 The 7 frieze groups
        1. Chapter 2.1 The 7 frieze groups
      3. Part 3 The 75 rod groups
        1. Chapter 3.1 The 75 rod groups
      4. Part 4 The 80 layer groups
        1. Chapter 4.1 The 80 layer groups
      5. Part 5 Scanning of space groups
        1. Chapter 5.1 Symbols used in Parts 5 and 6
        2. Chapter 5.2 Guide to the use of the scanning tables
      6. Part 6 The scanning tables
        1. Chapter 6.1 The scanning tables
  8. Volume F Crystallography of biological macromolecules
    1. Second Online Edition (2012)
      1. Part 1 Introduction
        1. Chapter 1.1 Overview
        2. Chapter 1.2 Historical background
        3. Chapter 1.3 Macromolecular crystallography and medicine
        4. Chapter 1.4 Perspectives for the future
      2. Part 2 Basic crystallography
        1. Chapter 2.1 Introduction to basic crystallography
        2. Chapter 2.2 Quality indicators in macromolecular crystallography: definitions and applications
      3. Part 3 Techniques of molecular biology
        1. Chapter 3.1 Preparing recombinant proteins for X-ray crystallography
        2. Chapter 3.2 Expression and purification of membrane proteins for structural studies
      4. Part 4 Crystallization
        1. Chapter 4.1 General methods
        2. Chapter 4.2 Crystallization of membrane proteins
        3. Chapter 4.3 Application of protein engineering to enhance crystallizability and improve crystal properties
        4. Chapter 4.4 High-throughput X-ray crystallography
      5. Part 5 Crystal properties and handling
        1. Chapter 5.1 Crystal morphology, optical properties of crystals and crystal mounting
        2. Chapter 5.2 Crystal-density measurements
      6. Part 6 Radiation sources and optics
        1. Chapter 6.1 X-ray sources
        2. Chapter 6.2 Neutron sources
      7. Part 7 X-ray detectors
        1. Chapter 7.1 Comparison of X-ray detectors
        2. Chapter 7.2 CCD detectors
      8. Part 8 Synchrotron crystallography
        1. Chapter 8.1 Synchrotron-radiation instrumentation, methods and scientific utilization
        2. Chapter 8.2 Laue crystallography: time-resolved studies
      9. Part 9 X-ray data collection
        1. Chapter 9.1 Principles of monochromatic data collection
        2. Chapter 9.2 Robotic crystal loading
        3. Chapter 9.3 X-ray diffraction imaging of whole cells
      10. Part 10 Cryocrystallography
        1. Chapter 10.1 Introduction to cryocrystallography
        2. Chapter 10.2 Cryocrystallography techniques and devices
        3. Chapter 10.3 Radiation damage
      11. Part 11 Data processing
        1. Chapter 11.1 Automatic indexing of oscillation images
        2. Chapter 11.2 Integration of macromolecular diffraction data
        3. Chapter 11.3 Integration, scaling, space-group assignment and post refinement
        4. Chapter 11.4 DENZO and SCALEPACK
        5. Chapter 11.5 The use of partially recorded reflections for post refinement, scaling and averaging X-ray diffraction data
        6. Chapter 11.6 XDS
        7. Chapter 11.7 Detecting twinning by merohedry
      12. Part 12 Isomorphous replacement
        1. Chapter 12.1 The preparation of heavy-atom derivatives of protein crystals for use in multiple isomorphous replacement and anomalous scattering
        2. Chapter 12.2 Locating heavy-atom sites
      13. Part 13 Molecular replacement
        1. Chapter 13.1 Noncrystallographic symmetry
        2. Chapter 13.2 Rotation functions
        3. Chapter 13.3 Translation functions
        4. Chapter 13.4 Noncrystallographic symmetry averaging of electron density for molecular-replacement phase refinement and extension
        5. Chapter 13.5 Molecular replacement with MOLREP
      14. Part 14 Anomalous dispersion
        1. Chapter 14.1 Heavy-atom location and phase determination with single-wavelength diffraction data
        2. Chapter 14.2 Multiwavelength anomalous diffraction
        3. Chapter 14.3 Automated MAD and MIR structure solution
      15. Part 15 Density modification and phase combination
        1. Chapter 15.1 Phase improvement by iterative density modification
        2. Chapter 15.2 Model phases: probabilities, bias and maps
        3. Chapter 15.3 DM/DMMULTI software for phase improvement by density modification
      16. Part 16 Direct methods
        1. Chapter 16.1 Ab initio phasing
        2. Chapter 16.2 The maximum-entropy method
        3. Chapter 16.3 Ab initio phasing of low-resolution Fourier syntheses
      17. Part 17 Model building and computer graphics
        1. Chapter 17.1 Macromolecular model building and validation using Coot
        2. Chapter 17.2 Molecular graphics and animation
      18. Part 18 Refinement
        1. Chapter 18.1 Introduction to refinement
        2. Chapter 18.2 Enhanced macromolecular refinement by simulated annealing
        3. Chapter 18.3 Structure quality and target parameters
        4. Chapter 18.4 Refinement at atomic resolution
        5. Chapter 18.5 Coordinate uncertainty
        6. Chapter 18.6 CNS, a program system for structure-determination and refinement
        7. Chapter 18.7 The TNT refinement package
        8. Chapter 18.8 ARP/wARP – automated model building and refinement
        9. Chapter 18.9 Macromolecular applications of SHELX
        10. Chapter 18.10 PrimeX and the Schrödinger computational chemistry suite of programs
        11. Chapter 18.11 PHENIX: a comprehensive Python-based system for macromolecular structure solution
        12. Chapter 18.12 Structure determination in the presence of twinning by merohedry
      19. Part 19 Other experimental techniques
        1. Chapter 19.1 Neutron crystallography: methods and information content
        2. Chapter 19.2 Electron diffraction of protein crystals
        3. Chapter 19.3 Small-angle X-ray scattering
        4. Chapter 19.4 Small-angle neutron scattering
        5. Chapter 19.5 Fibre diffraction
        6. Chapter 19.6 Electron cryomicroscopy of biological macromolecules
        7. Chapter 19.7 Nuclear magnetic resonance (NMR) spectroscopy
        8. Chapter 19.8 Use of SPIDER and SPIRE in image reconstruction
        9. Chapter 19.9 Four-dimensional cryo-electron microscopy at quasi-atomic resolution: IMAGIC 4D
        10. Chapter 19.10 Single-particle reconstruction with EMAN
      20. Part 20 Energy calculations and molecular dynamics
        1. Chapter 20.1 Molecular-dynamics simulation of protein crystals: convergence of molecular properties of ubiquitin
        2. Chapter 20.2 Molecular-dynamics simulations of biological macromolecules
      21. Part 21 Structure validation
        1. Chapter 21.1 Validation of protein crystal structures
        2. Chapter 21.2 Assessing the quality of macromolecular structures
        3. Chapter 21.3 Detection of errors in protein models
        4. Chapter 21.4 PROCHECK: validation of protein-structure coordinates
        5. Chapter 21.5 KiNG and kinemages
        6. Chapter 21.6 MolProbity: all-atom structure validation for macromolecular crystallography
      22. Part 22 Molecular geometry and features
        1. Chapter 22.1 Protein geometry: volumes, areas and distances
        2. Chapter 22.2 Molecular surfaces: calculations, uses and representations
        3. Chapter 22.3 Hydrogen bonding in biological macromolecules
        4. Chapter 22.4 Electrostatic interactions in proteins
        5. Chapter 22.5 The relevance of the Cambridge Structural Database in protein crystallography
      23. Part 23 Structural analysis and classification
        1. Chapter 23.1 Protein-fold classification
        2. Chapter 23.2 Locating domains in three-dimensional structures
        3. Chapter 23.3 Protein–ligand interactions
        4. Chapter 23.4 Nucleic acids
        5. Chapter 23.5 Solvent structure
        6. Chapter 23.6 Halogen interactions in biomolecular crystal structures
      24. Part 24 Crystallographic databases
        1. Chapter 24.1 The Worldwide Protein Data Bank
        2. Chapter 24.2 The Nucleic Acid Database
        3. Chapter 24.3 The Biological Macromolecule Crystallization Database
      25. Part 25 A historical perspective
        1. Chapter 25.1 How the structure of lysozyme was actually determined
    2. First Online Edition (2006)
      1. Part 1 Introduction
        1. Chapter 1.1 Overview
        2. Chapter 1.2 Historical background
        3. Chapter 1.3 Macromolecular crystallography and medicine
        4. Chapter 1.4 Perspectives for the future
      2. Part 2 Basic crystallography
        1. Chapter 2.1 Introduction to basic crystallography
      3. Part 3 Techniques of molecular biology
        1. Chapter 3.1 Preparing recombinant proteins for X-ray crystallography
      4. Part 4 Crystallization
        1. Chapter 4.1 General methods
        2. Chapter 4.2 Crystallization of membrane proteins
        3. Chapter 4.3 Application of protein engineering to improve crystal properties
      5. Part 5 Crystal properties and handling
        1. Chapter 5.1 Crystal morphology, optical properties of crystals and crystal mounting
        2. Chapter 5.2 Crystal-density measurements
      6. Part 6 Radiation sources and optics
        1. Chapter 6.1 X-ray sources
        2. Chapter 6.2 Neutron sources
      7. Part 7 X-ray detectors
        1. Chapter 7.1 Comparison of X-ray detectors
        2. Chapter 7.2 CCD detectors
      8. Part 8 Synchrotron crystallography
        1. Chapter 8.1 Synchrotron-radiation instrumentation, methods and scientific utilization
        2. Chapter 8.2 Laue crystallography: time-resolved studies
      9. Part 9 Monochromatic data collection
        1. Chapter 9.1 Principles of monochromatic data collection
      10. Part 10 Cryocrystallography
        1. Chapter 10.1 Introduction to cryocrystallography
        2. Chapter 10.2 Cryocrystallography techniques and devices
      11. Part 11 Data processing
        1. Chapter 11.1 Automatic indexing of oscillation images
        2. Chapter 11.2 Integration of macromolecular diffraction data
        3. Chapter 11.3 Integration, scaling, space-group assignment and post refinement
        4. Chapter 11.4 DENZO and SCALEPACK
        5. Chapter 11.5 The use of partially recorded reflections for post refinement, scaling and averaging X-ray diffraction data
      12. Part 12 Isomorphous replacement
        1. Chapter 12.1 The preparation of heavy-atom derivatives of protein crystals for use in multiple isomorphous replacement and anomalous scattering
        2. Chapter 12.2 Locating heavy-atom sites
      13. Part 13 Molecular replacement
        1. Chapter 13.1 Noncrystallographic symmetry
        2. Chapter 13.2 Rotation functions
        3. Chapter 13.3 Translation functions
        4. Chapter 13.4 Noncrystallographic symmetry averaging of electron density for molecular-replacement phase refinement and extension
      14. Part 14 Anomalous dispersion
        1. Chapter 14.1 Heavy-atom location and phase determination with single-wavelength diffraction data
        2. Chapter 14.2 MAD and MIR
      15. Part 15 Density modification and phase combination
        1. Chapter 15.1 Phase improvement by iterative density modification
        2. Chapter 15.2 Model phases: probabilities, bias and maps
      16. Part 16 Direct methods
        1. Chapter 16.1 Ab initio phasing
        2. Chapter 16.2 The maximum-entropy method
      17. Part 17 Model building and computer graphics
        1. Chapter 17.1 Around O
        2. Chapter 17.2 Molecular graphics and animation
      18. Part 18 Refinement
        1. Chapter 18.1 Introduction to refinement
        2. Chapter 18.2 Enhanced macromolecular refinement by simulated annealing
        3. Chapter 18.3 Structure quality and target parameters
        4. Chapter 18.4 Refinement at atomic resolution
        5. Chapter 18.5 Coordinate uncertainty
      19. Part 19 Other experimental techniques
        1. Chapter 19.1 Neutron crystallography: methods and information content
        2. Chapter 19.2 Electron diffraction of protein crystals
        3. Chapter 19.3 Small-angle X-ray scattering
        4. Chapter 19.4 Small-angle neutron scattering
        5. Chapter 19.5 Fibre diffraction
        6. Chapter 19.6 Electron cryomicroscopy
        7. Chapter 19.7 Nuclear magnetic resonance (NMR) spectroscopy
      20. Part 20 Energy calculations and molecular dynamics
        1. Chapter 20.1 Molecular-dynamics simulation of protein crystals: convergence of molecular properties of ubiquitin
        2. Chapter 20.2 Molecular-dynamics simulations of biological macromolecules
      21. Part 21 Structure validation
        1. Chapter 21.1 Validation of protein crystal structures
        2. Chapter 21.2 Assessing the quality of macromolecular structures
        3. Chapter 21.3 Detection of errors in protein models
      22. Part 22 Molecular geometry and features
        1. Chapter 22.1 Protein surfaces and volumes: measurement and use
        2. Chapter 22.2 Hydrogen bonding in biological macromolecules
        3. Chapter 22.3 Electrostatic interactions in proteins
        4. Chapter 22.4 The relevance of the Cambridge Structural Database in protein crystallography
      23. Part 23 Structural analysis and classification
        1. Chapter 23.1 Protein folds and motifs: representation, comparison and classification
        2. Chapter 23.2 Protein–ligand interactions
        3. Chapter 23.3 Nucleic acids
        4. Chapter 23.4 Solvent structure
      24. Part 24 Crystallographic databases
        1. Chapter 24.1 The Protein Data Bank at Brookhaven
        2. Chapter 24.2 The Nucleic Acid Database (NDB)
        3. Chapter 24.3 The Cambridge Structural Database (CSD)
        4. Chapter 24.4 The Biological Macromolecule Crystallization Database
        5. Chapter 24.5 The Protein Data Bank, 1999–
      25. Part 25 Macromolecular crystallography programs
        1. Chapter 25.1 Survey of programs for crystal structure determination and analysis of macromolecules
        2. Chapter 25.2 Programs and program systems in wide use
      26. Part 26 A historical perspective
        1. Chapter 26.1 How the structure of lysozyme was actually determined
  9. Volume G Definition and exchange of crystallographic data
    1. First Online Edition (2006)
      1. Part 1 Historical introduction
        1. Chapter 1.1 Genesis of the Crystallographic Information File
      2. Part 2 Concepts and specifications
        1. Chapter 2.1 Specification of the STAR File
        2. Chapter 2.2 Specification of the Crystallographic Information File (CIF)
        3. Chapter 2.3 Specification of the Crystallographic Binary File (CBF/imgCIF)
        4. Chapter 2.4 Specification of the Molecular Information File (MIF)
        5. Chapter 2.5 Specification of the core CIF dictionary definition language (DDL1)
        6. Chapter 2.6 Specification of a relational dictionary definition language (DDL2)
      3. Part 3 CIF data definition and classification
        1. Chapter 3.1 General considerations when defining a CIF data item
        2. Chapter 3.2 Classification and use of core data
        3. Chapter 3.3 Classification and use of powder diffraction data
        4. Chapter 3.4 Classification and use of modulated and composite structures data
        5. Chapter 3.5 Classification and use of electron density data
        6. Chapter 3.6 Classification and use of macromolecular data
        7. Chapter 3.7 Classification and use of image data
        8. Chapter 3.8 Classification and use of symmetry data
      4. Part 4 Data dictionaries
        1. Chapter 4.1 Core dictionary (coreCIF)
        2. Chapter 4.2 Powder dictionary (pdCIF)
        3. Chapter 4.3 Modulated and composite structures dictionary (msCIF)
        4. Chapter 4.4 Electron density dictionary (rhoCIF)
        5. Chapter 4.5 Macromolecular dictionary (mmCIF)
        6. Chapter 4.6 Image dictionary (imgCIF)
        7. Chapter 4.7 Symmetry dictionary (symCIF)
        8. Chapter 4.8 Molecular Information File dictionary (MIF)
        9. Chapter 4.9 DDL1 dictionary
        10. Chapter 4.10 DDL2 dictionary
      5. Part 5 Applications
        1. Chapter 5.1 General considerations in programming CIF applications
        2. Chapter 5.2 STAR File utilities
        3. Chapter 5.3 Syntactic utilities for CIF
        4. Chapter 5.4 CIFtbx: Fortran tools for manipulating CIFs
        5. Chapter 5.5 The use of mmCIF architecture for PDB data management
        6. Chapter 5.6 CBFlib: an ANSI C library for manipulating image data
        7. Chapter 5.7 Small-molecule crystal structure publication using CIF

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