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

© International Union of Crystallography 2006
International Tables for Crystallography (2006). Vol. F. ch. 22.4, p. 566   | 1 | 2 |

Table 22.4.5.1 

F. H. Allen,a* J. C. Colea and M. L. Verdonka

aCambridge Crystallographic Data Centre, 12 Union Road, Cambridge CB2 1EZ, England
Correspondence e-mail:  allen@ccdc.cam.ac.uk

Table 22.4.5.1 | top | pdf |
Residual densities for carboxylic acid groups

The PDB density maps are compared with the CSD maps for uncharged carboxylic acid and for charged carboxylate anions.

  Residual density (CCO2H) Residual density (CCOO−)
Any (N,O,S)—H 0.06 0.04
Any N—H nitrogen 0.07 0.05
Any O—H oxygen 0.07 0.05
Non-donating oxygen 0.12 0.04
Carbonyl oxygen 0.13 0.07
Carbonyl carbon 0.12 0.04
Water oxygen 0.07 0.05
Any aliphatic C—H carbon 0.08 0.06