International
Tables for
Crystallography
Volume F
Crystallography of biological macromolecules
Edited by E. Arnold, D. M. Himmel and M. G. Rossmann

International Tables for Crystallography (2012). Vol. F, ch. 16.1, p. 429   | 1 | 2 |

Section 16.1.12.7. CRUNCH2 – Karle–Hauptman determinants

G. M. Sheldrick,a C. J. Gilmore,b H. A. Hauptman,c C. M. Weeks,c* R. Millerc and I. Usónd

aLehrstuhl für Strukturchemie, Georg-August-Universität Göttingen, Tammannstrasse 4, D-37077 Göttingen, Germany,bDepartment of Chemistry, University of Glasgow, Glasgow G12 8QQ, UK,cHauptman–Woodward Medical Research Institute, Inc., 700 Ellicott Street, Buffalo, NY 14203–1102, USA, and dInstitució Catalana de Recerca i Estudis Avançats at IBMB-CSIC, Barcelona Science Park. Baldiri Reixach 15, 08028 Barcelona, Spain
Correspondence e-mail:  weeks@hwi.buffalo.edu

16.1.12.7. CRUNCH2 – Karle–Hauptman determinants

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The program CRUNCH2 is quite different to the other programs mentioned in this section. With the exception of some E-map recycling at the end to complete a substructure, CRUNCH2 operates entirely in reciprocal space by maximizing higher-order Karle–Hauptman determinants (Karle & Haupt­man, 1950[link]; de Gelder et al., 1993[link]). It is incorporated into the automated CRANK pipeline for macromolecular structure solution (Ness et al., 2004[link]). The quality of the substructure solutions obtained appears to be at least as good as those from the dual-space programs, but it may be slower for large substructures.

References

Gelder, R. de, de Graaff, R. A. G. & Schenk, H. (1993). Automatic determination of crystal structures using Karle–Hauptman matrices. Acta Cryst. A49, 287–293.
Karle, J. & Hauptman, H. (1950). The phases and magnitudes of the structure factors. Acta Cryst. 3, 181–187.
Ness, S. R., de Graaff, R. A. G., Abrahams, J. P. & Pannu, N. S. (2004). Crank: new methods for automated macromolecular crystal structure solution. Structure, 12, 1753–1761.








































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