XVI Congress and General Assembly of the International Union of Crystallography

The XVI Congress and General Assembly of the IUCr will be held Aug. 21-29, 1993 at the Beijing Int'l Convention Center (BICC) at the invitation of the Chinese National Committee for Crystallography and the China Association for Science and Technology.

Agenda for the General Assembly

The first session of the General Assembly of the IUCr will be held on the evening of Sunday Aug. 22. Other sessions are scheduled for the evenings of Aug. 23, 26, and 28.

The financial report reveals that the total accumulated balance of Union funds had risen from 5,183,168 to 5,325,909 Swiss Francs in the period December 1989 to December 1992 despite a negative fluctuation on rates of exchange of -714,806 Swiss Francs.

The total number of pages published in Union Journals was 4,922; 5,732 and 4,902 in 1990, 91, and 92, respectively. Papers were received from 50 countries. Adoption of the CIF/STAR format for a variety of data entry and storage purposes by the crystallographic community is enthusiastically cited by E. N. Maslen (IUCr Director of Activities and Crystallographic Information). Among future goals associated with electronic publishing he lists (1) submission of structural diagrams by e-mail, (2) providing access to stored CIF files in Chester, (3) providing access to IUCr journals in electronic form, and (4) relating crystallographic data storage to that of other scientific information.

Commission Reports

Written reports of the activities of the 14 commissions of the IUCr have been distributed to the delegates to the Beijing Congress and will be reviewed at the General Assembly. Items of note drawn from the reports include the following:

Commission on Biological Macromolecules

Deposition of macromolecular data in the Brookhaven Database is becoming routine practice and is required by an increasing number of scientific journals. Brookhaven is making headway in reducing a backlog and accelerating data handling, and NMR derived structures are being accepted to inclusion.

Commission on Charge, Spin, and Momentum Densities

Current projects included Quantum Mechanical Description of Electronic Structures for Experimental Charge and Moment Densities (W. Weyrich, V. Smith, Jr.); Fermiology of High-T_c Superconductor via High Resolution Synchrotron Based Compton Scattering Spectroscopy (A. Bansil), and Multipole Refinement and Properties: A Program Package for Analyzing Electric Densities from Diffraction Data (P. Mallinson).

Commission on Crystal Growth and Characterization

of Material There is growing interest in more structurally complex materials (semiconductor multilayer structures, superconductors, organic crystals, biomaterials and proteins, etc.) that require advanced technologies such as ultrahigh-vacuum molecular beam epitaxy, metal-organic chemical vapor deposition and microgravity growth, for crystal preparations. Stronger interactions with the International Organization of Crystal Growth (IOCG) will help develop the advanced technologies and skills needed in the future. The IOCG has recently tabulated the total membership in crystal growth organization in 15 countries to be 3,956 members.

Commission on Crystallographic Apparatus

Recent projects included an X-ray Attenuation project led by D.C. Creagh that culminated in publication of International Tables for Crystallography Vol. C, The Single-Crystal Lattice Parameter Project led by G.T. DeTitta that was delayed by two labor-intensive phases and the Accuracy in XAFS project lead by D.C. Creagh, H. Oyanagi, and R. Frahm. The last project involved the development of standards and criteria for the performance, data reduction, and publication of the results of XAFS experiments, the conduct of a series of workshops, and the development of instruction modules for a Short Course on XAFS.

Commission on Crystallographic Nomenclature

Efforts to define the Nomenclature of N-Dimensional Crystallography have been deferred until resolution of several widely divergent naming and notation proposals. The editors of Volume E of the International Tables (V. Kopsky and D. B. Litvin) have completed a report entitled "Nomenclature, Symbols, and Classification of the Subperiodic Groups" and preprints of the report are available from D. B. Litvin (Physics Dept., Pennsylvania U., Berks Campus, PO Box 7009, Reading, PA 19610, USA).

Commission on Crystallographic Teaching

The set of 19 Teaching Pamphlets of the IUCr are available from Polycrystal Book Service (PO Box 3439, Dayton, OH 4540, USA). Future pamphlets include: Crystals: A Handbook for School Teachers (E.A. Wood), Radiation Measurement and Protection in X-Ray Laboratories (H. von Philipsborn), Crystal Packing (A. Gavezzotti), and Gamma-Ray Diffraction Study of Single Crystals (A. Kurbakov).

Commission on Electron Diffraction

A survey of computer programs being used for the calculation of intensities for high resolution electron micrographs of crystals and electron diffraction patterns is being coordinated by D. van Dyck (Antwerp).

Commission on Powder Diffraction

A categorized and annotated list of more than 280 programs with informative discussions of each category, entitled "Powder Diffraction Program Information 1990 Program List" has been published in J. Appl. Cryst. (1991) 24, 369-402 by D. K. Smith and S. Gorter.

Final approval of a new Commission on Aperiodic Crystals, which was established ad interim in 1991 will be considered.

Ray Young, the IUCr representative to the International Centre for Diffraction Data (ICDD), reports a dozen projects in progress including studies of instrument parameters (Jenkins, ICDD), automated peak finding (Ryba, Penn State U.) statistical process control (Blanton, Eastman Kodak) profile fitting (Cline, NIST), preferred orientation (Diffraction Problems Subcommittee). Young also notes the enthusiastic reception received by a new electron diffraction database the ICDD is offering.

During the triennium financial support totaling 230,000 Swiss Francs was provided by the IUCr to assist young scientists to attend 40 international meetings in 14 different countries.

Publications

Eight new titles have appeared in the IUCr/Oxford University Press Book Series since 1991. They include two proceedings of Crystallographic Symposia (CS),five Monographs on Crystallography (MC), and one Text on Crystallography (TC):

• CS-4 Garbarczyk, J.B. and Jones, D.W. (Eds) 1991. Organic Crystal Chemistry.
• CS-5 Moras, D., Podjarny, A.D. and Thierry, J.C. (Eds.) 1991. Crystallographic Computing 5. From Chemistry to Biology.
• MC-1 Domenicano, A. and Hargittai, I. (Eds.) 1992: Accurate Molecular Structures.
• MC-2 Cruickshank, D.W.J., Juretschke, H.J. and Kato, N. (Eds.) 1992.

  P.P. Ewald and his Dynamical Theory of X-ray Diffraction.

• MC-3&4 Cowley, J.M. (Ed.) 1992-93. Electron Diffraction Techniques, Volumes 1 and 2.
• MC-5 Young, R. A. (Ed) 1992. The Rietveld Method.
• TC-2 Giacovazzo, E. (Ed) 1992. Fundalamentals of Crystallography.

XVIII Congress

Invitations to host the 18th General Assembly of the IUCr in 1999 were received from the Israel Crystallographic Society to hold the Congress in Israel and from the Royal Society to hold the congress in the UK.

Election of Officers

Election of new officers and members of the Executive Committee will take place at the 16th Congress.

The present membership of the Executive Committee is President, A. Authier (France); Vice-President, A. Kalman (Hungary); General Secretary and Treasurer, A. I. Hordvik (Norway); Immediate Past President, M. Nardelli (Italy). Members: R. Chidambaram (India), P. W. Codding (Canada), P. Coppens (USA), R. Diamond (UK), J. Harada (Japan), Y. T. Struchkov (Russia). The members of the Executive Committee who will continue are: Immediate Past President, A. Authier. Ordinary members: R. Chidambaram, P. W. Codding, J. Harada.

Nominations presented by the Executive Committee for Officers of the Union, President P. Coppens (USA), Vice-President: Y. T. Struchkov (Russia), General Secretary and Treasurer: A. I. Hordvik (Norway), Ordinary members: E. N. Baker (New Zealand), K. Huml (Czech Republic), M. Hart (UK), Y. Mascarenhas (Brazil), I. Olovsson (Sweden), H. Schenk (The Netherlands).

For the first time in the history of the IUCr there are six candidates to fill the three openings for ordinary members of the Executive Committee.

Scientific Program

The scientific program of the Congress will highlight advances in theory, instrumentation, and application of crystallography with 18 plenary lectures, 399 oral, and 897 poster presentations. Areas of crystallographic research have been divided into 21 major categories and 40 microsymposia sessions, 8 open meetings of Commissions of the IUCr, and 10 discussion sessions relating to those 21 major categories have been organized. Details of the plenary lectures, microsymposia, open commission meetings, and discussion sessions appear below. The names and titles of the plenary lectures, session chairs, and presenting authors of oral presentation only are listed here. Those wishing to purchase a copy of the Program and Abstract Book should contact, the Program Chair: X.-j. Xu, Dept. of Chemistry, Peking U., Beijing 100871, China. Abstracts of all oral and poster presentations will be published in a forthcoming issue of Acta Crystallographica.

Prof. N. Kato, Dept. of Physics, Meijo U., Nagoya, Japan will present the Ewald Award lecture at the opening ceremony.

Plenary lecture topics and speakers will be: Fullerenes (W.I.F. David); Time Resolved Macromolecular Crystallography (J.K. Moffat); Crystal Structure and. Superconducting Transition of High-T_c Materials (V.N. Molchanov); Structure Based Drug Design (L.N. Johnson); Recognition in Supramolecular Structures (W.H.E. Saenger); Decagonal Quasicrystal and Crystalline Approximates (K.-h. Kuo); Virus Structure and Virus Infectivity (M.G. Rossmann); Crystallography in Biotechnology (T.A. Blundell); Internal Surfaces as Order Principles in Solids (R.F. Nesper); Towards the Structure of the Ribosome (A. Yonath); Direct and Patterson Methods for Macromolecular Structure Determination (H.-f. Fan); Computer Simulation of Inorganic Structures with First-Principle Interatomic Potentials (S. Tsuneyuki); Crystallographic Environment as an Approach to Biological Macromolecular Recognition and Drug Design (C. Pascard); Neutron and X-ray Reflectometry of Surfaces and Interfaces (R.K. Thomas); Third Generation X-Ray Synchrotrons - First Experiments from ESRF (J. Als-Nielsen); Systematics of Crystal Packing in Molecular Solids (C.P. Brock); Microtomography (U. Bonse); The Contribution of Crystallography to the Elucidation of Hydrolytic Enzyme Mechanisms (M.N.G. James).

Microsymposium (MS) and Open Commission Meetings (OCM)

Abbreviations used: SR (Synchroton Radiation), PD (Powder Diffraction), EM (Electron Microscopy).

01-Instrumentation and Experimental Techniques (X-Ray, Neutrons, Electrons) (31 oral, 27 posters)

MS-01.1 Time-Resolved Structural Studies (Chair: J.R. Helliwell)

• Synchrotron Radiation (SR) Instrumentation for Time-Resolved Structural Studies: Muscle Diffraction (E. Towns-Andrews)
• Time-Resolved X-Ray Absorption Spectroscopy (A. Fontaine)
• In situ Diffraction Experiments: Advances and Results (W. Depmeier)
• A New Type of Diffractometer for Quick Data Collection (Y. Ohasi)
• Sub-nanosecond Time Resolution in Laue Diffraction (A. Kvick)

MS-01.2 SR Data Collection for Macromolecules (Chair: N. Sakabe)

• Macromolecular Crystallography at Lure (R. Fourme)
• Data Acquisition and Processing Facilities at SERC Daresbury (P.F. Lindley)
• Imaging Plate Data Collection System in Hamburg (Z. Dauter)
• Weissenberg Camera with Imaging Plate Collection System at PF (N. Sakabe)
• Macromolecular Crystallography at the Cornell SR Source (S.E. Ealick)
• Processing of Data from Large Unit Cell Virus Crystals (D. Stuart)

OCM-01.3 Developments in Crystallographic Instrumentation (Chair: D. Creagh)

• X-Ray TV Detector for Structural Studies with SR Sources (Y. Amemiya)
• Gas Detectors and Image Plates: The Pros, the Cons, the Future (R.A. Lewis)
• DAFS and DANES: New Techniques Using Real Photons and Virtual Photoelectrons (L.B. Sorenson)
• Rare Earth Mössbauer Spectroscopy and MAPON as Microscopic Probes of the Local Crystal Field (G.A. Stewart)
• Resonant Nuclear X-Ray Scattering as a Crystallographic Tool (J. Arthur)
• Micro-Region Crystallography: SR Laue Method (K. Ohsumi)

MS-01.4 Magnetic Scattering (Chair: C. Vettier)

• Neutrons and X-Rays for the Study of Magnetism (M. Blume)
• X-Ray Magnetic Critical Scattering (D.L. Gibbs)
• Review of Magnetic X-Ray Diffraction Experiments (G. Grübel)
• Magnetic Circular X-Ray Dichroism (S. Stahler)
• Site Specific Magnetic XANES (H. Kawata)

MS-01.5 X-Ray and Neutron Powder Diffraction (Chair: A.W. Hewat)

• Modeling in PD Experiments (J. Newsam)
• Order-Disorder Transitions in the van der Waals Complex C₆H₆:C₆F₆-Combining Neutron and X-Ray Powder Data (J.-K. Cockcroft)
• Complementarity of Synchrotron and Neutron PD (A.W. Hewat)
• Vacuum Diffractometer for Operation at the Photon Factory (S.W. Wilkins)

OCM-01.06 Commission on Neutron Diffraction (Chair: S.A. Mason)

• Science from Pulsed Spallation Neutron Sources (J.L. Finney)
• Pulsed Neutron and Steady Reactor Sources (Endoh)
• Chemical Physics with Advanced Neutron Sources (J.W. White)
• Commission Projects (S.A. Mason)

02-Methods for Structure Determination and Analysis, Computing, and Graphics (46 oral, 49 posters)

MS-02.1 Direct Methods of Phasing Macromolecules (Chairs: M. Woolson and S. Fortier)

• Phase Determination, Extension, and Refinement by Max. Entropy (E. Prince)
• Experimental Determination of Triplet Phase of Macromolecular Structures (K. Hummer)
• Application of the Minimal Function to Macromolecules (C.M. Weeks)
• Maximum Entropy, Likelihood and Macromolecules (C.J. Gilmore)
• Sodium and Heptamolybdate Ions (R. Hamalainen, Finland).
• Incorporating Protein-Crystallography Phasing Tools into Direct Methods. A New Probabilistic Expression for Triplets and Quartets (C. Kyriakidis)
• Electron Density Histograms and the Phase Problem (V. Yu. Lunin)

MS-02.2 Anomalous Dispersion Methods (Chair: W.A. Hendrickson)

• The Form Factor Formalism: Should Higher Order Tensor Representations be Used? (D.C. Creagh)
• Protein Diffraction Near the Sulfur K-Absorption Edge (M.S. Lehmann)
• MAD Refinement: Maximum-Likelihood Method (E. de la Fortelle)
• MAD Phasing of a Large Protein: Glutamine PRPP Amidotransferase (J.L. Smith)

MS-02.3 Ab Initio Structure Determination from Powder Data (Chair: C. Gilmore)

• Powder Structures by Max. Entropy and Likelihood Ranking (G. Bricogne)
• Determination of Structures on a Laboratory PD (P. Lightfoot)
• Texture Correction of Powder Data for Structure Determination (R. Pescher)
• SIRPOW.92: Solving Crystal Structures from Powder Data (C. Giacovazzo)
• Structures from PD Using Chemical Knowledge (M.A. Estermann)
• Direct Methods for Powder Diffraction (H. Schenk)

MS-02.4 Direct Phasing from Electron Diffraction Data (Chair: D.L Dorset)

• Direct Phasing in Electron Crystallography (D.L. Dorset)
• Image Deconvolution and Resolution Enhancement (F.H. Li)
• Direct Structure Retrieval in High Resolution Electron Microscopy (D. Van Dyck)
• Phase Determination from Fourier Transforms of EM Images (S. Hovmoller)
• Electron Crystallography by Max. Entropy and Likelihood (C.J. Gilmore)
• Structure Factor Amplitude and Phase Determination by Omega Energy Filtered CBED (J. Mayer)
• Use of Coherent Electron Diffraction and Conical Scanning in Obtaining Data for Direct Phasing in Electron Diffraction (J.W. Steeds)

MS-02.5 Diffuse Scattering (Chairs: D.S. Moss and T.R. Welberry)

• X-Ray Diffuse Scattering from Macromolecular Crystals (D.S. Moss)
• Computation of Diffuse Scattering from Simulated Disordered Crystals (B.D. Butler)
• Diffuse Scattering and Intramolecular Flexibility in Proteins (J. Doucet)
• Liquid-Like Disorder in Protein Crystals (Y.L. Li)
• Models for Diffuse Scattering from Protein Crystals (N. Go)
• Diffuse Scattering in Electron Diffraction From Molecular Organic- and Protein-Crystals: Analysis of Crystal-Crystal Phase Transitions (D.L. Dorset)

MS-2.6 Computer Graphics in Crystallography (Chair: R. Hubbard)

MS-02.7 Phasing and Refinement of Macromolecular Structures (Chair: A.T. Brunger)

• Entropy Maximization Constrained by Solvent Flatness: Phase Extension and Refinement (C.W. Carter, Jr.)
• SQUASH - Combining Real and Reciprocal Space Constraints in Phase Refinement and Extensions (K.Y.J. Zhang)
• Connectivity and the Phase Problem (D. Baker)
• Direct Methods: Lights and Limits (C. Giacovazzo)
• Joint X-Ray and NMR Refinement (B. Shaanan)

OCM-02.8 Crystallographic Computing (Chair: H.D. Flack)

• Hypertext for Crystallography (R. Diamond)
• PC-A Computing Tools for Experts and Novices (V.K. Pecharsky)
• Profile Fitting in Single-Crystal X-Ray Diffractometry (E. Galdecka)
• Orthonormal Function for the Representation of 3-D Information (L.J. Pearce)
• Molecule Scene Analysis: A Topological Interpretation of Protein Electron Density Maps (L. Leherte)

03-Crystallography of Biological Macromolecules (50 oral, 139 posters)

MS-03.1 Nucleic Acid-Protein Interactions (Chair: P.B. Sigler)

• High Resolution trp Repressor/Operator: The Water Molecules (R.-G. Zhang)
• tRNA^Asp-Aspartyl-tRNA Synthetase Recognition (J. Cavarelli)
• Structure of a GCN4 bZIP-ATF/CERB Site DNA Complex (T. Richmond)
• Principles of DNA Target Selection by the Steroid/Nuclear Receptor (P.B. Sigler)

MS-03.2 Viruses (Chair: D. Stuart)

• Viral Capsids (M.G. Rossmann)
• Theiler's Virus (M. Luo)
• The Virion and Empty Capsid of Foot-and-Mouth Disease Virus (S. Curry)
• Canine Parvovirus (H. Wu)
• Type B Neuraminidases (C.L. White)
• CD4-HIV Receptor (J.W. Wang)
• Type C Foot-and-Mouth Disease Virus at 3.5 Å (D. Stuart)

MS-03.3 Immunoproteins and Growth Factors (Chair: I.A. Brown)

• The Structural Basis of Immune Recognition (I.A. Brown)
• An Idiotype- Anti-Idiotype FAB Complex at 2.8 Å (S.V. Evans)
• Shape Complementarity at Antibody-Antigen Interfaces (M.C. Lawrence)
• The Structure of CD2, A Cell Adhesion Molecule (E.Y. Jones)
• Recombinant Murine Interferon-B (T. Senda)
• Pancreatic Spasmolyric Polypeptide (A. De)
• Recombinant Interleukin-1 Receptor Antagonist Proteins (H.M. Einspahr)

MS-03.4 Metalloproteins (Chairs: E.T. Adman and E.N. Baker)

• An Oxygenated Form of Subunit II Hemocyanin (K.A. Magnus)
• Structure and Function of Ferredoxins (K. Fukuyama)
• Unusual Metal Cluster of a Nitrogenase: MoFe-Protein (CP1) (J.T. Bolin)
• Complexes Involving Amicyanin and Its Electron Transfer Partners (L.Y. Chen)
• The Iron Center in Ribonucleotide Reductase (H. Eklund)
• What Do We Know About Cytochrome C Peroxidase? (J. Kraut)
• Engineering Metal Specificity in Glucose (Xylose) Isomerase (J. ]anin)

MS-03.5 Enzymes (Chair: J. Janin)

• 2-Oxo Acid Dehydrogenase Multi-Enzyme Complexes (W.G.J. Hol)
• Complexes Between Cytochrome C Peroxidase and Cytochrome C (H. Pelletier)
• The Active Site of Yeast Aspartyl-tRNA Synthetase (J. Cavarelli)
• Catalytic Mechanism of Haloalkane Dehalogenase: Enzyme-Substrate, Alkyl-Enzyme and Enzyme-Product Complexes (B.W. Dijkstra)
• The Mechanism of Lactamase (O. Herzberg)
• Structure and Function of Glutathione Synthetase (H. Yamaguchi)

MS-03.6 Protein-Saccharide Interaction (Chair: H.M. Einspahr)

• Concanavalin A Interaction with Saccharides (J.R. Helliwell)
• An Open Quaternary Arrangement in Peanut Lectin (M. Vijayan)
• Choleratoxin's B Pentamer Complexed with Its Pentasaccharide Receptor: Comparison wirh A Related Enterotoxin (W.G.J. Hoi)
• Calcium-Dependent Carbohydrate Recognition by C Type Animal Lectins (W .A. Hendrickson)
• Protein Oligosaccharide Interactions: Glycogen Phosphorylase and Lysozyme (L.N. Johnson, UK)
• An Exo-Type Maltotetraose-Forming α-Amylase (Y. Matsuura)
• Glycosylated Lignin Peroxidase (K. Piontek)

DS-03.7 Macromolecular Structures (Chair: K. Morikawa)

• Mutational Analysis of DNase I-DNA Interactions (D. Suck)
• Metalloenzymes for DNA Repair: The [4Fe-4S] Enzyme Endonuclease III and the Mg Enzyme Exonuclease III (C.F. Kuo)
• Catalytic Mechanism of Momorcharin (J.S. Ren)
• Structure of an Abzyme having Esterase Activity (M. Knossow)
• Conversion of the 3-D Structure of Acetylcholinesterase to Butylcholinesterase: Modelling and Mutagenesis (M. Harel)

DS-03.8 Hot Structures (Chair: G. Dodson)

• Domain Rearrangements in Intact Elongation Factor Tu (R. Hilgenfeld)
• Bacteriophase T7 RNA Polymerase at 3.3 Å (B.C. Wang)
• The Regulatory Domain of Scallop Myosin at 2.8 Å (X. Xie)
• Steroid Dehydrogenase Enzymes (W.L. Duax)
• Proaerolysin: Water-Soluble and Membrane-Channel States (M.W. Parker)
• Single Chain Antibody/Neuraminidase Complex and Rational Protein Engineering (R.L. Malby)
• L-1 Isozyme of Soybean Lipoxygenase (W. Minor)
• A Bacterial Nuramidase: The Soluble Lytic Transglycosylase (A.M. Thunnissen)
• The Histidine-Containing Phosphocarrier Protein HPr at 2.0 Å (J.W. Quail)

04-Crystallography of Biological Small Molecules (27 oral, 38 posters)

MS-04.1 Molecular Structure and Biological Activity (Chair: M. Vijayan)

• Transmembrane Channels (B.A. Wallace)
• Bioactive Peptides (G. Precigoux)
• Design, Structure, and Activity of Conformationally Specific Peptides (T.P. Singh, India)
• Transthyretin-Inhibitor Binding Interactions as a Target Site Model (V. Cody)
• Natural Products (A. Lee)
• Polymorphism and Bioinequivalence of 6-Methyluracil (N.B. Leonidov)
• Structure-Activity Relationships in Steroids (S. Stankovic)
• Common Structural Features in Hypoglycemic Drugs (P. Luger)
• Absolute Configuration of the (-)-(1S)-Camphanate Ester of (+)-Ethanol-l-d by Neutron Diffraction (R. Bau)
• Packing Interactions in the Interior of Proteins: Crystal Structure of Leucyl-Leucyl-Leucine HCl (E. Subramanian)

MS-04.2 Structure of Nucleic Acid and Nucleic Acid Complexes (Chair: A.H.-J. Wang)

• DNA/RNA Complexes with Antitumor Drugs (A.H.-J. Wang)
• DNA Minor-Groove Recognition by Drugs (S. Neidle)
• Conformation of Basic Proteins and Chromatin Structure (J .A. Subirana)
• The Crystallization of Deoxyoligonucleotides (P. Shing-Ho)
• The Control of DNA Structure and Topology (N.C. Seeman)
• The Structure of d(CGTAGATCTACG) at 2.25 Å Resolution (G.A. Leonard)
• Preliminary Studies on Hammerhead Ribozymes (O. Matsumoto)
• Helix A From Thermus flavus 5S rRNA at 2.3 Å (Ch. Betzel)

OCM-04.3 New Viewpoints in Structure Analysis (Chair: F.H. Herbstein)

• New In Situ Crystallization Techniques with IR Laser (R. Boese)
• Single Crystal Data with SR - What Can't It Offer? (M.M. Harding)
• The Background in Single Crystal Diffractiometry (A.T.H. Lenstra)
• When Automatic Structure Solution Fails (E.N. Maslen)
• The Role of the Model in X-Ray Refinement (D. Feil)
• Oriented Independent Atoms From X-Ray Diffraction Data. Intra- and Intermolecular Bonding in Organic Crystals (J.E. Niu)
• Charge Density Distribution in Hypervalent S-N Bonds (S. Kakuma)
• Charge Densiry Study of a Chromium Fischer Carbene Complex: Multipole Model Refinement and Ab Initio CASSCF Calculation (Yu Wang)
• Vitamin C at 118 K Experimental and Theoretical Charge Density (D. Viterbo)

05-Molecular Modeling and Design for Proteins and Drugs (16 oral, 35 posters)

MS-05.1 Protein Structure Prediction and Design (Chair: D. Moss)

• Simulating Antigen-Antibody Recognition (J. Janin)
• Flexibility of Peptide Fragments and Sequence Distrib. in Databases (L.H. Lai)
• Secondary Structure Prediction Using the 3D Profile Method (K.Y.J. Zhang)
• Design Strategy for Protein Stability: Stable Local Conformation Inconsistency with the Global Conformation (H. Nakamura)
• Rule-Based Approaches to Comparative Modelling (T.L. Blundell)

DS-05.2 HIV Proteins and Drug Design (Chair: T. Blundell)

• HIV Reverse Transcriptase (J. Wang)
• HIV-1 Reverse Transcriptase/dsDNA/Fab Complex: Protein-DNA Interactions and the Polymerase Active Site (J.P. Ding)
• HIV Proteinase-Inhibitor Complexes (K. Appelt)
• Interactions of the CD4 and CD8 T-Cell Co-Receptors in the Cellular Immune Response (W.A. Hendrickson)
• A New Crystal Form of HIV Reverse Transcriptase (R.M. Esnouf)

DS-05.3 Proteins of Medical Interest andd Their Interactions with Drugs (Chairs P.M. Colman and T. Matsuzaki)

• Human Purine Nucleoside Phosphorylase and Inhibitor Design (C.E. Bugg)
• Quaternary Ligand Binding Sites of Acetylcholinesterase (M. Harel)
• Human Amyloid P-Component at 2.0 Å A Lectin-Like Fold and Calcium Mediated Ligand Binding (J. Emsley)
• Comparison of Bacterial and Viral Neuraminidases (G.L. Taylor)
• Structural, Functional, and Evolutionary Implications of the Three-Dimensional Crystal Structure of Murine Interferon-Beta (Y. Mitsui)
• Structural Immunology of Mouse MHC Class I (I.A. Wilson)

06-Crystallography of Organic Compounds (11 oral, 81 posters)

MS-06.1 Interactions in Organic Crystals (Chair: G. Gilli)

• Graph Set Analysis of Hydrogen-Bond Patterns (J. Bernstein)
• Intramolecular N-H...O=C H-Bonds in Conjugated Systems (Y. Bertolasi)
• A Common Packing Principle of Acyclic Sugar Derivatives (C. Andr)
• 1,3-Parallel Interactions in "Sugar Alcohols" (J. Kopf)
• Crystal-Field Environments in Molecular Recognition and 'De-NOVO' Design of Protein Ligands (G. Klebe)
• Intermolecular Interactions in Organic Crystal Structures (A.E. Masunov)
• Unstable Intermediates in Solid State Reactions (Y. Ohashi)
• Nonlinear Optical Properties of DMIT Derivatives (Q. Fang)
• Supramolecular Architectures of Metalloporphyrins (I. Goldberg)
• Alkenyl Liquid Crystalline Compounds (S. Paul)
• Packing of 4-(Substituted Phenyl)-3-Cyano-1,1-Diphenyl-2-azabutadienes (J. Macicek)

07-Crystallography of Organometallic and Coordinate Compounds (17 oral, 102 posters)

MS-07.1 Molecular Recognition and Inclusion Compounds (Chair: J. Lipkowski)

• New Supramolecular Architectures: Inclusion Structures, Binding Modes, and Molecular Recognition (I. Csöregh)
• Inclusion Properties of Calixarenes (G.D. Andreetti)
• Classical and Non-Classical Hydrides in Transition Metal Complexes (F. Lahoz)
• Designing Multi-Dimensional Host Structures of Cyanometallate Systems; Static and Dynamic Behaviour of Guest Molecules (T. Iwamoto)
• Symmetry and Molecular Recognition in Clathrates (G. Tsoucaris)
• Thermal Stability of Organic Inclusion Compounds (L.R. Nassimbeni)
• The Structures of Calixarenes (G. Ferguson)
• Two Stereoisomeric C-Alkylcalix[4]Resorcinarenes (E. Benedetti)
• Metal Ions Controls Coordination of Polyethylene Glycol (R.D. Rogers)
• New Tetralkylammonium Halogenide Clathrates (J. Lipkowski)

MS-07.2 Metal Clusters and Coordination Analysis (Chair: Yu. T. Struchkov)

• Polymetalloorganosiloxanolates-Novel Metal Complexes (Yu.T. Struchkov)
• Characterization of Co(III) Hydrolysis Products (E. Larsen)
• Racemic-to-Chiral Transformation in a Cobaloxime Crystal (T. Nemoto)
• cis trans-Influences in Pt(II)-Complexes (A. Oskarsson)
• Half-Sandwich Niobium Imido and Molybdenum Bis (Imido) Complexes: Metallocene Analogues (C. Wilson)
• Non-Bonded Contacts in M_nX_n (M=Mo,W,x=O,S,Se) Clusters (A.V. Virovets)
• Cu(II) Complexes with Deprotonated Oximes (T.-H. Lu)

08-Inorganic and Mineralogical Crystallography (16 oral, 95 posters)

MS-08.1 Inorganic Crystal Chemistry (Chair: I.D. Brown)

• Inorganic Structure Systematics: Aims - Ways - Prospects (F. Liebau)
• The Role of Chemistry in Structure (I.D. Brown)
• Structure, Super and Substructure: Elucidation and Refinement (A.D. Rae)
• Synthetic Clinopyroxenes in the System CaMgSi₂O₆-CaCoSi₂O₆ with Co Atoms at the M(2) Sites (F. Marumo)
• Dynamic Disorder of Cadmium in Cd₂Nb₂O₇ (K. Lukaszewicz)
• Mixed Valence Inorganic and Metalloorganic Solids (P. Coppens)
• A Multidisciplinary Approach to the Solution of Polycrystalline Mineral Structures (R. J. Cernik)
• Correlating Structure and Properties in Inorganic Crystals (P.A. Thomas)

MS-08.2 Crystallography of Zeolites and Other Porous Materials (Chair: L. Randaccio)

• In situ Studies of Dehydration Processes in Zeolites Using PD (K. Stahl)
• Evaluation of Zeolite Frameworks with the View to Classification, Enumeration and Solution of Structures (D. Akporiaye)
• The Structure and Crystal Chemistry of Natural Zeolites (G. Artioli)
• Imaging and Diffraction of Zeolites Using a Slow-Scan CCD Camera (M. Pan)
• Two Zeolite-Like Phases with Nanoporous Thioantimonate(III) Frameworks (X. Wang)
• A New Cobalt Containing Aluminophosphate (V. Kancic)
• Phase Transition of Orthorhombic AlPO₄-5 (N. Ohnishi)
• Disorder in Clathrasils: X-Ray Analysis of the Xe Containing Clathrasils Dodecasil 3C and Melanophlogite (B. Marler)

09-Engineering and Computer Simulation of Inorganic Crystal Structures (7 oral, 7 posters)

MS-09.1 Computer Simulation of Inorganic Crystal Chemistry (Chair: C.R.A Catlow)

• Modelling of Inorganic Crystals (C.R.A. Catlow)
• Simulation and Crystal Structure Prediction (C.M. Freeman)
• The Bond Valence Model (I.D. Brown)
• Calculation of the Crystal Structure and Thermodynamic Properties of Oxides and Minerals Using Free-Energy Minimization Techniques (S.C. Parker)
• Simulation of Microporous Solids (R.A. Jackson)
• First-Principles Studies of Pressure-Induced Phase Transformations (J.S. Tse)
• Physical Chemistry of the Aging of Silicagel (R.A. van Santen)

10-Structural, Physical, and Chemical Properties of Materials (11 oral, 59 posters)

MS-10.1 Superconducting Materials (Chair: P. Borde)

• Element Substitution in 1-2-3 YBCO Superconductors (J. Van Landuyt)
• Search for New Superconducting Layered Cuprates (E.Y. Antipov)
• Crystal and Defect Structures of High-T_c Superconductors (F. Izumi)
• Phase Transitions in Insulating and Metallic La₂CuO₄ (R. Harlow)
• New Layered Cuperate Oxide with Boron-Oxygen Groups (W.J. Zhu)
• Structure of Ba_1-xK_xBiO₃ (H.K. Fun)

MS-10.2 Fullerenes (Chairs: T. Sigriest and D. Schwarzenbach)

• Orientation Ordering in Single Crystal C60 (P. Wochner)
• C60 and (Hydroquinone)₃C60 (H.B. Burgi)
• Defects and Phase Transitions in C70 and C60 (S. Amelinckx)
• Phase Transformations ofC60 Under Nonhydrostatic Pressure (J.L. Hodeau)
• The Exohedral Chemistry of Fullerenes (R.M. Walton)

11-Surfaces, Interfaces, and Thin Film (10 oral, 51 posters)

MS-11.1 Surface/Interface Structures (Chair: H. Hashizume)

• 3D Surface Structure Determination by X-Ray Diffraction (R.G. van Silfhout)
• 3×3 Superstructure of the (111)-B-Surface of InSb (H. Schulz)
• In-Plane Structure of Si(111):As-1 × 1 Surface Studied by Grazing-Angle X-Ray Standing Wave Measurements (O. Sakata)
• A Dynamical Effect of Crystal Truncation Rod and Its Application to X-Ray Study of Cu₃Au(001) Surface (H.H. Hung)
• Phase Transformations on Stepped Surfaces (S.G.J. Mochrie)
• X-Ray Scattering from Electrochemical Interfaces (H. You)
• Adsorption of Hexaethylene Glycol Monododecy Ether at the Air-Water Interface (J.R. Lu)

MS-11.2 Thin Film Structures (Chairl: G. Felcher and J. Penfold)

• Chemical Interfaces and Surfaces from Neutron Reflectivity (J. Penfold)
• Specular and Diffuse Scattering Studies ofInterfaces (M.K. Sanyal)
• Self-Assembled Monolayers Studied by Surface X-Ray Scattering (K.S. Liang)

12-Amorphous, Imperfectly Ordered, and Quasiperiodic Materials (21 oral, 6 posters)

OCM-12.1 Quasicrystals and Incommensurate Crystal Structures (Chair: J.M. Perez-Mato)

• Decagonal Quasicrystals (W. Steurer)
• Electron Diffraction and Electron Microscope Study on Decagonal Quasicrystals of Al-Cu-Co Alloys (K. Tsuda)
• Decagonal AlCuCoSi: A Phason Perturbed Quasiperiodic Crystal (Z. Zhang)
• Incommensurate Phases in Charge-Density Wave Systems (J.C Bennett)
• A Modulation Wave Approach to Commensurately Modulated Structures (R.L. Withers)
• Superspace Symmetry of Composite Crystals (A. Yamamoto)
• Diffraction by Incommensurate Structures in the Soliton Regime (G. Madariaga)
• The Morphology of Incommensurately Modulated Crystals (S. van Smaalen)

DS-12.2 Disordered Materials (Chair: H. Jagodzinski)

• Electron Diffraction and Microscopy of Disordered Solids (J.M. Cowley)
• Separation of Displacement Pair Correlations in Crystalline Solid Solutions by Anomalous Diffuse X-Ray Scattering (C.J. Sparks)
• Diffuse Scattering in Cubic Stabilized Zirconia (T.R. Welberry)
• Non-Stoichiometric Oxides, ZrO₂, CeO₂, LiNbO₃ (B. Boysen)
• X-Ray Diffuse Scattering from the Organic Conductors (H.J. Lamfers)
• Small and Large Angle Scattering of Alloys Containing Coherent Precipitates (G. Kostorz)

DS-12.3 Glasses and Polymers (Chair: P. Zugenmaier)

• Fiber Diffraction of Polymer Polysaccharides (P. Zugenmaier)
• Disorder of Poly (Vinylidene Fluoride) (Y. Takahashi)
• Time-Resolved X-Ray Diff. of Org. Polymers near Glass Transition (W. Fuller)
• Wide Angle XRD Study of the Effect of Processing Conditions on Poly(p-Phenylene Benzobisthiazole) (E.L. Gartstein)
• FRS-XRSA for Investigation of Crystallinity and Orientation of Preferred Orientation Polymers (J.C. Hu)
• Topological Connective Structure Parameters (B. Müller)
• The In Situ Structure of L3 and L4 of the Large Ribosomal Subunit from Nuclear Spin Contrast Variation (H.B. Stuhrmann)
• Structural Characterization of In-Bi-Mn-B-O and Glass (Z. Zou)

13-Defects, Microstructures, and Textures (12 oral, 46 posters)

MS-13.1 Electron Microscopy of Defects, Microstructures, and Textures (Chair: S. Iijima)

• Carbon Nanotubes (S. Iijima)
• Graphene Textures: Tubules and Whiskers (J. van Landuyt)
• HRTEM Study of Aperiodic Solids Related to the Archimediam Spiral (L.A. Bursill)
• Analysis by Electron Diffuse Scattering (Y. Zhu)
• Coherent Convergent-Beam Electron Diffraction (M. Terauchi)
• High Spatial Resolution in Large-Angle Convergent-Beam Electron Diffraction Patterns from Cross-Sectional Specimens (X-F. Duan)

MS-13.2 Characterization of Materials and High Resolution Topography (Chair: J. Baruchel)

• Developments in Plane Wave Topography (T. Ishikawa)
• Diffuse Scattering Close to Bragg Peaks (P.F. Fewster, UK)
• In Situ Synchrotron Topograph Studies of Ferroelastic Domain Structure and Phase Transition in Lithium Pentaphosphate (Z-W. Hu)
• 'Real Time' Synchrotron Radiation Topography (J. Baruchel)
• Triple Crystal X-Ray Characterization of Nearly Perfect Single Crystals (M. Servidori)
• X-Ray Topography and Diffractometry of Multiple Layer Structures (R. Koehler)

14-Diffraction Physics and Optics (11 oral, 33 poster)

MS-14.1 X-ray Optics for Synchrotron Radiation (Chair: T. Matsushita)

• X-Ray Optics for Third Generation SR Sources (A. Freund)
• High Heat Load Optics at the Advanced Photon Source (W-K. Lee)
• 0.1 to 5 Micron Diameter X-Ray Beams Applications (D.H. Bilderback)
• Perfect Crystal X-Ray Optics for Circular Polarization with SR (T. Ishikawa)
• YB66 Crystals as a Soft X-Ray Monochromator with SR (Z.U. Rek)

MS-14.2 Electron Densities in Chemistry and Solid State Physics (Chair: W: Schulke)

• Standing Wave Inelastic Scattering (W. Schuelke)
• Positive and Negative Sides to Charge Determination (K. Hermansson)
• Charge Density Studies with the Maximum Entropy Method (R.Y. de Vries)
• Magnetic Compton Scattering: Progress and Prospects (M.J. Cooper)
• Compton Scattering for Momentum Density and Fermi Surface Determination (A. Bansil)
• Unified Description of Electronic Structure by Density Matrices from Theory and Experiment (V.H. Smith)

15-Crystal Growth (6 oral, 31 posters)

MS-15.1 Crystallization of Biological Macromolecules (Chair: A. Ducruix)

• Rational Crystallization of Macromolecules (J. Sowadski)
• Small Angle Neutron Scattering Study of the Lysozyme Crystallization Process (N. Niimura)
• Interaction of Crystallizing Agents with Proteins (A. Ducruix)
• Protein Crystallization in Microgravity (R-C. Bi)
• Crystallization of Proteins by Temperature Control (G.I. Birnbaum)
• The Orsay Crystallization Automat (J. Janin)

16-Molecular Structure Determination by Methods Other Than Diffraction (6 oral, 9 posters)

MS-16.1 NMR/EXAFS/XANES (Chair: R. Haensel)

• Structure and Reactivity of Biological Molecules Using X-Ray Absorption Spectroscopy (K. Hodgson)
• Diffraction Anomalous Fine Structure (DAFS): Merging Diffraction and XAFS Techniques (L. Sorensen)
• Complementarity of Magnetic X-Ray CD and Resonant Scattering (S. Stahler)
• Structure Determination Using Non-Crystallographic Techniques (B.R. Dobson)
• Monolayer Dispersion Model of Oxides and Salts on Supports as Well as its EXAFS Evidences (X.-H. Cai)
• EXAFS of the Local Structure in Potassium Tantalate (Y. Nishihata)

17-Symmetry and its Generalizations (7 oral, 4 posters)

MS-17.1 Symmetry of Crystals and Quasicrystals (Chairs: Y. Billiet and V. Kopsky)

• Semi-Invariant Description of the Point Group Symmetry by High-Order Moments (S. Cerrini)
• Crystallographic Point Group of Five-Dimensional Space (R. Veysseyre)
• Simple Algebra and Geometry in the 2-D Penrose Tiling (H.H. Hung)
• Algorithm for High Dimensional Polytope Visualizations (H.S. Kim)
• Crystals on a Weiqi Board: Periodic Two-Colourings of a Net (J.S. Rutherford)
• The Induced Representations of the Point Groups via Subduced Representations of their Subgroups (Y. Billiet)
• New Approach to Representations of Space and Subperiodic Groups (V. Kopsky)

18-Databases and Communications (21 oral, 5 posters)

MS-18.1 Crystallographic Databases (Chair: E.N. Maslen)

• Structural Data in a Chemical Context: Search and Research using Cambridge Structural Database (F.H. Allen)
• The Protein Data Bank of the Future (T.F. Koetzle)
• The Inorganic Crystal Structure Database (ICSD) (G. Bergerhoff)
• The Maintenance and Use of a Powder Diffraction Database (R. Jenkins)
• Systematics in Materials Design (J.R. Rodgers)
• NIST Materials Science Databases (A.D. Mighell)
• New Tools for Scientific Exchange (N. Spadaccini)

OCM-18.2 Journals (Chair: C.E. Bugg)

• Future Plans for Acta Crystallographica (C.E. Bugg)
• Acta Crystallographica, Section D (J.P. Glusker)
• Journal of Synchrotron Radiation (S.S. Hasnain)
• Journal of Applied Crystallography (A.M. Glazer)
• Chester Publishing Operations (M.H. Dacombe)
• Computerization of Publishing and Related Data Archiving (B. McMahon)
• The Macromolecular CIF Dictionary (K.D. Watenpaugh)
• The CIF DDL Dictionary and Its Role in CIF Software Applications (S.R. Hall)

DS-18.3 Electronic Dissemination of Information (Chair: Y. Epelboin)

• Computer Networks: Their Use and Limitations (Y. Epelboin)
• Distributed Network Information Servers (B. McMahon)
• Global Databases and Common Data Exchange Formats (S.R. Hall)
• The Pan-European Information Service CONCISE (H.D. Flack)
• Promise and Pitfalls in Electronic Information (E.N. Maslen)
• Electronic Mail: Stimulation Communication (M.M. Teeter)

19-Crystallographic Teaching and the History of Crystallography (6 oral, 10 posters)

OCM-19.1 Crysta11ographic Teaching (Chair: J.P. Glusker)

• The Impact of SR on Crystallographic Teaching (P.F. Lindley)
• X-Rays, Synchrotrons and Safety (H. Philipsborn)
• IUCr Visiting Professor Program (W.T. Robinson)
• Teaching the Elements of Direct Methods (H. Schenk)
• Phases for Proteins (W.A. Hendrickson)
• Relationship Between the X-Ray Diffraction Pattern and the Electron-Density Map: Fourier Series and Transforms (J.P. Glusker)

20-Industrial Crystallography (13 oral, 4 posters)

MS-20.1 Aspects of Industrial Crystallography (Chair: P. Barnes)

• Neutron Diffraction for Non-Destructive Stress/Strain Measurements (H.G. Priesmeyer)
• Powder Diffraction in Patterns (S.E. Tarllng)
• Uses of Synchrotron Radiation (R.J. Cernik)
• Applications of Small-Angle Scattering (G. Kostorz)
• Routine, Rapid, Non-Destructive Analysis of Semiconductor Wafer Substrates by Reflection Asymmetric Crystal X-Ray Topography (I.C. Bassignana)
• Pharmaceutical Industry Application (T. Skarzynski)
• Dynamic and Structural Crystallographic Techniques to Study the Synthesis of Zirconia (X. Turrillas)
• Features of Porous Silicon from Visible Photoluminescence (O. Nittono)

MS-20.2 Multiphase Analysis (Chair: T.C. Huang)

• Computer Search/Matching of Multi-Phase Materials (R. Jenkins)
• Search/Match Using Full Trace Scans: A Big Improvement Over Using D/I Files (D. Bertelmann)
• Quantitative Powder Diffraction Phase Analysis - Current Status (H. Toraya)
• Analysis of Multiphase Materials by the Rietveld Method (J. Schneider)
• Analysis of Multiphase Materials by the Two Stage Method (G. Will)

21-Crystallography at Nonambient Temperatures and/or Pressures: Phase Transitions (26 oral, 26 posters)

MS-21.1a Structure Analysis at High Pressure (Chair Y. Fujii)

• High-Pressure X-Ray Diffraction on Laboratory Source (H. Kawamura)
• Angle-Disperslve Studies with an Image-Plate Detector (M.I. McMahon)
• Synchrotron-Radiation Studies with Diamond-Anvil Cell and Large Volume Apparatus (N. Hamaya)
• Structural Evolution of Quartz Under High Pressure and Temperature (R. Chidambaram)
• High Pressure Diffraction Studies at BSRL (Y.C. Zhao)

DS-21.1b Discussion Meeting on High Pressure Techniques for Crystallography (Chair: H. Schulz)

• New Technique for New Synchrotron Sources (D. Hausermann)
• Angle-Dispersive Measurement on a Large-Volume High Pressure Apparatus (T. Kikegawa)
• High Pressure Prospects for Neutron Scattering (R.J. Nelmes)

MS-21.2 Low Temperature Crystallography (Chair: P. Luger)

• Low Temperature High Resolution Neutron Powder Diffraction (R.M. Ibberson)
• Single Crystal X-Ray Diffraction at 20 K (P. Luger)
• Structure and Magnetic Properties from Neutron Data Below 10 K (B.N. Figgis)
• Low-Temperature Co-Crystallization (D. Mootz)
• Protein Structure Dynamics by Low Temp. Crystallography (H.D. Bartunik)
• SR X-Ray Topography and Diffractometry Below 1 K (T. Nakajima)
• Low Temperature Phase of an Isolated Hydrogen Bond System (Y. Noda)

MS-21.3a Phasing Transitions in Crystals (Chair: W. Schmahl)

• Free-Energy Expansion for the Phase Transition in Liquid Crystals (W. Haase)
• A Solid-Solution Theory of Anesthetic Interaction with Membranes (Y. Suezaki)
• Superprotonic Phase Transitions and Delocalization of the Hydrogen Bond Network in MenHm(AO₄)p Crystals (A.I. Baranov)
• Effects of Electric Field and Stress on Incommensurate Phase Transitions in Ferroelectric and Ferroelastic Crystals: Landau Theory (M. Suhara)
• Nucleation Mechanisms for Strain Transformations (P. Hong)
• Microstructural Developments, Phonon Anomalies, and Dlsplacive Transformations in Metallic Phases (A.J. Schwartz)

MS-21.3b Phasing Transitions in Crystals (Chair: W. Schmahl)

• Domain Walls in Crystals with Incommensurate Phases (Y. Ishibashi)
• Phase Transformations in Quasicrystals (F. Denoyer)
• Transformation Kinetics and Thermal Hysteresis at First Order Phase Transitions (W. Schmahl)
• A 2 Theta-Resolved Hadox Study of BaTiO₃ Linz Crystals (A. Okazaki)
• Order Parameter Coupling at the O/D Phase Transition in NiTiO₃ (H. Boysen)