Tables for
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. 422   | 1 | 2 |


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:


Tracing the history of a solution and a nonsolution trial for scorpion toxin II as a function of Shake-and-Bake cycle. (a) Minimal-function figure of merit, and (b) number of peaks closer than 0.5 Å to true atomic positions. Simple peak picking (200 or 0.4Nu peaks) was used for 500 (Nu) cycles, and 500 peaks (Nu) were then selected for an additional 50 (0.1Nu) dual-space cycles. The solution (which had the lowest minimal-function value) was then subjected to 50 cycles of Fourier refinement.