TABLE 1.

Structural and dynamical properties of cytochrome-c in two solvents

	Solvent: water	Solvent: glycerol/water (3:2 v/v)
Protein*
(a) RMSD Cα/Å	1.14 (0.23)	0.87 (0.11)
(b) RMSD SC/Å	1.89 (0.34)	1.35 (0.18)
(c) SASphob/Å2	1581 (44)	1486 (54)
(d) SASphil/Å2	4971 (136)	4896 (97)
Solvent†
(e) nw	4948	2030
(f) ng		721
(g) ρbulk/(g · cm−3)	0.992	1.125
Solvent shell‡
(h) nSw	673 (18)	321 (8)
(i) nSg		129 (5)
(j)	6.1 (1.7)/—	4.1 (1.5)/2.0 (1.4)
(k)		5.7 (1.9)/3.3 (1.3)
Heme pocket§
(l) nHp	142 (4)	140 (4)
(m) nHw	15 (2)	10 (2)
(n)	2.8 (0.6)/2.2 (0.6)	1.9 (0.4)/0.8 (0.3)

Values in parentheses are standard deviations.

^*Protein: (a) RMS deviations from the equilibrated structure and fluctuations of the C_α atoms; (b) RMS deviations from the equilibrated structure and fluctuations of the side-chain atoms; (c) solvent-accessible surface area (probe radius 1.6 Å) for hydrophobic residues; (d) solvent-accessible surface area (probe radius 1.6 Å) for hydrophilic residues.

^†Solvent: (e) number of water molecules; (f) number of glycerol molecules; and (g) bulk density.

^‡Solvent shell: (h) average number of water molecules; (i) average number of glycerol molecules; (j) average coordination number of a water molecule to water (w-w) or glycerol (w-g) molecules; and (k) average coordination number of a glycerol molecule to water (g-w) or glycerol (g-g) molecules.

^§Heme pocket: (l) average number of nonhydrogen protein atoms; (m) average number of water molecules; and (n) average coordination number between a water molecule in the heme pocket to other water molecule in the heme pocket (Hw-Hw) and water molecules in the solvent shell (Hw-Sw).