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Crystallographic Computing 3:
Data Collection, Structure Determination, Proteins, and Databases
Papers presented at the International Summer School on Crystallographic
Computing held at the Max-Planck-Institut far Kohlenforschung, Mülheim an der
Ruhr FRG, 30 July - 8 August1984
Edited by
G. M. Sheidrick
Institut für Anorganische Chemie
Universität Gottingen, FRG
and
C. Kruger and R. Goddard
Max-Planck-Institut für Kohlenforschung,
Mülheim an der Ruhr, FRG
CLARENDON PRESS · OXFORD 1985
Contents
Data collection and processing for single crystals and powders
Reducing random errors in intensity data collection
E. J. Gabe
Avoidance, detection, and correction of systematic errors in intensity data
H. D. Flack
Data collection: avoiding blunders
W Clegg
Experimental determination of triplet phases and enantiomorphs
K Hummer and H. Billy
Computing aspects of position-sensitive detectors
U. W Arndt and D. J. Thomas
Computing for the ENRAF-NONIUS FAST-system
D. J. Thomas
Experiences with a novel ,fast transmission powder diffractometry' using a STOE
made curved position sensitive proportional counter with an angular range of
delta
2theta = 50 degrees
E. R· Wolfel
Computer analysis of powder diffraction data and structure refinement using
Rietveld methods
R. A. Sparks
Crystallographic databases
The inorganic crystal structure data base
G. Bergerhoff
The Cambridge data file: what is it, why do we need it, and how do we use it?
R. Taylor
Programming aspects of crystallographic data files: interactive retrieval from
the Cambridge database
P. Machin
Practical applications of data bases
W B. Schweizer
Program systems for maxi-, mini-, and micro-computers
Survey of crystallographic program packages
K. Huml
The design, development, and implementation of program systems
S. R. Hall
Introduction to the local computers
R. Goddard
The N.R.C. VAX crystal structure system
E. J. Gabe, F. L. Lee, and Y. Le Page
Crystallographic algorithms for mini and maxi computers
G. M. Sheidrick
SHELX-84
G. M. Sheidrick
Higher invariants
H. Schenk
SIMPEL 83, a program system for direct methods
H. Schenk and C. T Kiers
MULTAN — a program for the determination of crystal structures
P. Main
DIRDIF: application of direct methods to difference structures for the solution
of heavy atom structures, and expansion of a molecular fragment
P. T Beurskens
Direct methods and superstructures
R Bohme
Introduction to Patterson search methods
C. E. Nordman
Translation search by integrated Patterson and direct methods
E. Egert
Least squares refinement
D. Watkin
Crystals
D. Watkin
Absolute structure and how not to determine it
P. G. Jones
Computational models of crystals
W R. Busing
Computer methods in protein crystallography
Anomalous dispersion in phase determination for macromolecules
WA. Hendrickson
An introduction to electron density map fitting using FRODO
TA. Jones and J. Pfiugrath
Combined constrained/restrained refinement (CORELS)
A. G. W Leslie
Restrained least-squares refinement of proteins
WA. Hendrickson
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