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

International Tables for Crystallography (2006). Vol. F. ch. 22.1, p. 538   | 1 | 2 |

Table 22.1.1.3 

M. Gersteina* and F. M. Richardsa

Table 22.1.1.3 | top | pdf |
Standard residue volumes

The mean standard volume, the standard deviation about the mean and the frequency of occurrence of each residue in the protein core are given. Considering cysteine (Cyh, reduced) to be chemically different from cystine (Cys, involved in a disulfide and hence oxidized) gives 21 different residues. These residue volumes are adapted from the ProtOr parameter set (also known as the BL+ set) in Tsai et al. (1999)[link] and Tsai et al. (2001)[link]. For this set, the averaging is done over 87 representative high-resolution crystal structures, only buried atoms not in contact with ligands are selected, the radii set shown in the last column of Table 22.1.1.1[link] is used and the volumes are computed in the presence of the crystal water. The frequencies for buried residues are from Harpaz et al. (1994[link]).

Residue Volume (Å3) Standard deviation (Å3) Frequency (%)
Ala 89.3 3.5 13
Val 138.2 4.8 13
Leu 163.1 5.8 12
Gly 63.8 2.7 11
Ile 163.0 5.3 9
Phe 190.8 4.8 6
Ser 93.5 3.9 6
Thr 119.6 4.2 5
Tyr 194.6 4.9 3
Asp 114.4 3.9 3
Cys 102.5 3.5 3
Pro 121.3 3.7 3
Met 165.8 5.4 2
Trp 226.4 5.3 2
Gln 146.9 4.3 2
His 157.5 4.3 2
Asn 122.4 4.6 1
Glu 138.8 4.3 1
Cyh 112.8 5.5 1
Arg 190.3 4.7 1
Lys 165.1 6.9 1