Supporting Information
UV-radiation Induced Disruption of Tightly-Packed Dry-Cavities in
Human γD-crystallin Results Decreased Stability and Faster Unfolding
Zhen Xia1,2†, Zaixing Yang3†, Tien Huynh1, Jonathan A. King4, and Ruhong Zhou1,5*
Supporting Figures
Supplemental Figure S1. The time evolution of RMSDs (Cα) for both the wild-type
(black solid line) and the quadruple KN mutant (red solid line) at 310 K in pure water as
control runs. The wild-type (and the quadruple KN mutant) is very stable in pure water,
as expected.
Supplemental Figure S2. The time evolution of RMSDs (Cα) for both the wild-type and
quadruple KN mutant at 425 K and 380 K.
Supplemental Figure S3. Water contact number of residue Trp130 (wild-type) and KN130
(quadruple KN mutant) at temperature a) 425 K and b) 380 K during the unfolding
simulations.
Supplemental Figure S4. Non-polar residue contact number of residue Trp130 (wildtype) and KN130 (quadruple KN mutant) at temperature a) 425 K and b) 380 K during the
unfolding simulations.
Supplemental Figure S5. The KN substitution breaks the additional pair (Phe104-Trp130)
at C-td domain of HγD-Crys. a). Structural view of the aromatic pair Phe104 and Trp130 at
C-td. b). The sidechain-sidechain distance between residue Phe104 and residue Trp130
during the unfolding simulation at 425 K.
Supplemental Figure S6. The time evolution of the distance of the non-native saltbridge Glu134 and Arg141. The quadruple KN substitution accelerates the breaking of the
important non-native salt-bridge.
Supplemental Figure S7. a) The time evolution of the fraction of native contacts Q for
single KN mutant at position 42 in N-td. b) The fraction of native contacts formed, Qres,
for each residue in N-td.
Supplemental Figure S8. a) The time evolution of the fraction of native contacts Q for
single KN mutant at position 68 in N-td. b) The fraction of native contacts formed, Qres,
for each residue in N-td.
Supplemental Figure S9. a) The time evolution of the fraction of native contacts Q for
single KN mutant at position 130 in C-td. b) The fraction of native contacts formed, Qres,
for each residue in C-td.
Supplemental Figure S10. a) The time evolution of the fraction of native contacts Q for
single KN mutant at position 156 in C-td. b) The fraction of native contacts formed, Qres,
for each residue in C-td.
Supplemental Figure S11. The fractions of native contacts for the two domains are
plotted against each other for the more conservative quadruple Trp-to-Phe mutant. Very
similar unfolding patterns are found as compared to the quadruple Trp-to-KN mutant, but
to a slightly lesser degree in terms of C-td unfolding.