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

International Tables for Crystallography (2006). Vol. F. ch. 23.4, p. 639   | 1 | 2 |


C. Mattosa* and D. Ringeb

aDepartment of Molecular and Structural Biochemistry, North Carolina State University, 128 Polk Hall, Raleigh, NC 02795, USA, and  bRosenstiel Basic Medical Sciences Research Center, Brandeis University, 415 South St, Waltham, MA 02254, USA
Correspondence e-mail:


Scapharca HbI interface water molecules. (a) Deoxy-HbI at 1.6 Å resolution (PDB code 3SDH) and (b) HbI-CO at 1.4 Å resolution (PDB code 4SDH). Included is a ribbon diagram showing the tertiary structure of each subunit, bond representations for the haem group and Phe97 side chain, and spheres representing the approximate van der Waals radii of oxygen atoms for core interface water molecules. Note the cluster of 17 ordered water molecules in the interface of deoxy-HbI for which Phe97 is packed in the haem pocket. Upon ligation, by either CO or O2, Phe97 is extruded into the interface and disrupts this water cluster, expelling six water molecules from the interface. These plots were produced with the program MOLSCRIPT (Kraulis, 1991[link]). Reprinted with permission from Royer et al. (1997)[link]. Copyright (1997) The American Society for Biochemistry & Molecular Biology.