The electronic version of the Proceedings of Crystallographic Computing 7
are now available at http://www.sdsc.edu/Xtal/IUCr/CC/School96/ or via
anonymous ftp from ftp.sdsc.edu in the directory
pub/sdsc/societies/IUCr/School96/
This meeting was sponsored by the Computing Commission of the
International Union of Crystallography (IUCr) and covered all aspects of
macromolecular crystallographic computing. A list of the papers is
appended.
Philip E. Bourne
Chairman, IUCr Computing Commission.
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Editorial Phil Bourne and Keith Watenpaugh
Acknowledgments
Introduction Jim Stewart and Phil Bourne
Contents
Macromolecular Crystallographic Data
Quality and Quantity
The Protein Data Bank: Current Status and Future Challenges Joel Sussman,
Enrique Abola, Nancy Manning and Jaime Prilusky
Methods to Assess and Classify Protein Structure Coordinates Janet Thornton,
A. Michie, E. Hutchinson, R. Laskowski, and C. Orengo
Procedures for Assessing the Quality of X-ray Structures of Macromolecules
Shoshana Wodak, Joan Pontius, Alexei Vaguine, and Jean Richelle
Databases
Development of Crystallization Strategies using the Biological Macromolecule
Crystallization Database Gary Gilliland, Michael Tung and Jane Ladner
The Network Interface to the Nucleic Acid Database Helen Berman, Lester
Clowney, Anke Gelbin, Christine Zardecki and John Westbrook
Structure Comparison
Structural Neighbors and Structural Alignments: The Science behind Entrez/3D
Steve Bryant and Christopher Hogue
Real-Time Substructure Searching using the Conformational Likeness Method
Misha Ponomarenko, Ilya Shindyalov and Phil Bourne
Methodology
Data Processing
Data Processing in Macromolecular Crystallography Andrew Howard
Advances in Accuracy and Automation of Data Collection and Processing Wladek
Minor and Zbyszek Otwinowski
Data Acquisition and Analysis at the Structural Biology Center Mary
Westbrook and Jim Pflugrath
Phasing
Plenary Lecture The Phase Problem: a Problem in Constrained Global
Optimization Herb Hauptman
Maximum-Likelihood Refinement of Incomplete Models with BUSTER and TNT John
Irwin and Gerard Bricogne
Optimization of Electron Density Cross-Correlation with Its Square:
Relationships for Phase Extension and Refinement Douglas Collins, John
Konnert and James Stewart
Integration of Direct Method with Macromolecular Crystallographic Techniques
Carmelo Giacovazzo, D. Siliqi and J. Gonzalez-Platas
SnB: Applying Shake-and-Bake to Proteins
A Rotation Function that uses Phases Richard Leggott and Peter Main
Refinement
High-resolution Structure Refinement George Sheldrick
Full Matrix Least Squares Lynn Ten Eyck
Electron Density Representation and Real Space Refinement E. Blanc, G. Zhou,
Z. Chen, Q. Zie, J. Tang, J. Wang and Michael Chapman
The Joint Refinement of Inhibitors of Thermolysin Dale Tronrud
Model Building
LORE: A Tool for Manipulating Known Structural Information in Protein
Modeling and Crystallography Barry Finzel
A Semi-automated Map Fitting Procedure Thomas Oldfield
Visualization
Considerations in the Design of Graphical User Interfaces for Macromolecular
Crystallography Robert Sweet and John Skinner
Surface Lexicography Anthony Nicholls
An AVS/Express Interface to CCP4 David Wild and S. Choe
Student Presentation: Sysabs - A program for the Visualization of Crystal
Data Symmetry in Reciprocal Space. Craig Taverner
Software Updates
XtalView Duncan McRee and Mark Israel
The PROTEIN System: Real Space Techniques using Patterson and Fourier Maps
Wolfgang Steigemann
A Collaborative Computational Project, Number 4 CCP-4: Providing Programs
for Protein Crystallography Eleanor Dodson
SHELX for Macromolecules George Sheldrick
MAIN Dusan Turk
SHARP Eric de La Fortelle, John Irwin, and Gerard Bricogne
New Approaches
Crystallographic Topology and its Applications Carroll Johnson and Michael
Burnett
The Macromolecular CIF Dictionary Paula Fitzgerald, Helen Berman, Phil
Bourne, Brian McMahon, Keith Watenpaugh and John Westbrook
mmCIF Software Tools Shu-Hsin Hsieh, Steven Schirripa and John Westbrook
Supporting Technologies
Internet for Crystallographers - Beginners and Advanced Howard Flack
Object Oriented Programming in Crystallography David Moss and William Pitt
Modification of Crystallographic Codes for Parallel Architectures
M.Ramanadham
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