. 2014 Aug 5;107(3):672–681. doi: 10.1016/j.bpj.2014.06.025

Table 1.

Bonded prestress and kinetic estimation

Proteins	Disulfide bonds	Bonded prestress (pN) (from FDA calculation)		Reaction ratio
Proteins	Disulfide bonds	Bonded prestress (pN) (from FDA calculation)		Δx_DTT/HS− 0.37 ± 0.03 Å (Koti Ainavarapu et al. (4))	Δx_TCEP 0.48 ± 0.02 Å (Koti Ainavarapu et al. (4))
CD4	Cys^16-84	−57 ± 19	$\frac{r_{130 - 159}}{r_{16 - 84}}$	2.5 ± 0.6	3.3 ± 1.1
CD4	Cys^130-159	−160 ± 20	$\frac{r_{130 - 159}}{r_{16 - 84}}$	2.5 ± 0.6	3.3 ± 1.1
vWFC1	Cys^3-29	120 ± 19	$\frac{r_{27 - 37}}{r_{3 - 29}}$	16.6 ± 8.6	38.2 ± 23.7
	Cys^27-37	−196 ± 48	$\frac{r_{27 - 37}}{r_{3 - 29}}$	16.6 ± 8.6	38.2 ± 23.7
	Cys^24-65	19 ± 19	$\frac{r_{27 - 37}}{r_{24 - 65}}$	6.7 ± 3.3	11.9 ± 7.2
	Cys^42-66	75 ± 57	$\frac{r_{27 - 37}}{r_{42 - 66}}$	11.1 ± 7.7	22.8 ± 19.9
	Cys^50-71	−68 ± 110	$\frac{r_{27 - 37}}{r_{50 - 71}}$	3.1 ± 3.3	4.3 ± 6.0

The prestress associated with the S-S bond only includes sulfur-sulfur bond, the adjacent bond angles and dihedral angle torsion interactions, which together result in bonded prestress between the adjacent cysteine residues. Standard deviations were obtained over 10 independent simulations. Δx_DTT/HS− and Δx_TCEP are the experimental Δx_r values from Wiita et al. (4).