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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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