Figure 16.1.8.3

Sheldrick, G. M.; Hauptman, H. A.; Weeks, C. M.; Miller, R.; Usón, I.

doi:10.1107/97809553602060000689

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

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International Tables for Crystallography (2006). Vol. F. ch. 16.1, p. 342 | 1 | 2 |

Figure 16.1.8.3

G. M. Sheldrick,^c H. A. Hauptman,^b C. M. Weeks,^b ^* R. Miller^b and I. Usón^a

^a Institut für Anorganisch Chemie, Universität Göttingen, Tammannstrasse 4, D-37077 Göttingen, Germany,^bHauptman–Woodward Medical Research Institute, Inc., 73 High Street, Buffalo, NY 14203-1196, USA, and ^cLehrstuhl für Strukturchemie, Universität Göttingen, Tammannstrasse 4, D-37077 Göttingen, Germany
Correspondence e-mail: weeks@orion.hwi.buffalo.edu

Figure 16.1.8.3

(a) Success rates and (b) cost effectiveness for several dual-space strategies as applied to a 148-atom P1 structure. The phase-refinement strategies are: (PS) parameter-shift reduction of the minimal-function value, (TE) Karle-type tangent expansion (holding the top 40% highest $[E_{c}]$ fixed) and (NR) no phase refinement but Sim (1959) weights applied in the E map (these depend on $[E_{c}]$ and so cannot be employed after phase refinement). The real-space strategies are: (PP) simple peak picking using $[0.8 N_{u}]$ peaks, (PO) peaklist optimization (reducing $[N_{u}]$ peaks to $[2 N_{u}/3]$ ), and (RO) random omit maps (also reducing $[N_{u}]$ peaks to $[2N_{u}/3]$ ). A total of about 10 000 trials of 400 internal loop cycles each were used to construct this diagram.