Table 16.1.7.1

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. 338 | 1 | 2 |

Table 16.1.7.1

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

Table 16.1.7.1 | top | pdf |
Recommended parameter values for the SnB program

Values are expressed in terms of N_u, the number of unique non-H atoms (solvent atoms are typically ignored). Full-structure recommendations are for data sets measured to 1.1 Å resolution or better. Only heavy atoms or anomalous scatterers are counted for substructures.

Parameter	Full structures	Substructures
Phases	10N_u	30N_u
Triplet invariants	100N_u	300N_u
Peaks (with S, Cl)	0.4N_u	N _u
Peaks (no `heavy')	0.8N_u
Cycles	N_u/2 if $[N_{u} \lt 100]$ or if $[N_{u} \lt 400]$ with S, Cl etc.; N_u otherwise	2N_u (minimum 20)