1
Supporting
Information for
Copper(II) Coordination to the Intrinsically Disordered Region of
SARS-
CoV
-2 Nsp1
Maryann Morales
1
, Moon Young Yang
1
, William A. Goddard III*, Harry B. Gray*, Jay R. Winkler*
*Corresponding Authors:
W. A. Goddard III,
Email:
wag@caltech.edu
H. B. Gray,
Email:
hbgray@caltech.edu
J. R. Winkler,
Email:
winklerj@caltech.edu
This PDF file includes:
Figures
S1
to
S3
Tables
S1
to S2
2
Fig. S1.
Easy
Spin s
imulation of pH 6.5 Cu(II):Nsp1-
CT
10
EPR spectrum
with two S = ½ spins
systems.
(A) Combined simulation. (B) Individual components of the simulation.
3
Fig. S2
.
Easy
Spin s
imulation of the
pH
7.5 Cu(II):Nsp1
-CT
10
EPR spectrum.
4
Fig. S
3.
Easy
Spin
simulation of the pH
8.5 Cu(II):Nsp1
-CT
10
EPR spectrum.
5
Table S
1.
Cu(II):Nsp1
-CT
10
EasySpin
EPR fitting parameters
.
pH
6.5
7.5
8.5
Spin
Spin 1
Spin 2
Spin1
Spin 1
Population (%)
66
33
100
100
g
1
2.
044
2.054
2.075
2.075
g
2
2.080
2.062
2.043
2.043
g
3
2.401
2.231
2.234
2.230
Linewidth
(mT)
6
6
3
4
A
1
(MHz)
26
−
7
86
85
A
2
(MHz)
46
−
7
−
5
4
A
3
(MHz)
303
581
554
553
g
1
-
strain
0.007
0.004
0
0
g
2
-
strain
0.005
0.012
0
0
g
3
-strain
0.006
0.046
0.046
0.042
A
1
-
strain
(MHz)
191
207
A
2
-strain
(MHz)
0
0
A
3
-
strain
(MHz)
37
23
6
Table
S2.
g and A (MHz) values extracted from simulated experimental EPR spectra of
Cu(II):Nsp1
-CT
10
and QM calculations.
Experiment
Computation
pH
6.5
8.5
(1N3O)
a
(1N3O)
b
(3N1O)
g
1
2.044
2.075
2.103
2.100
2.064
g
2
2.080
2.043
2.109
2.114
2.085
g
3
2.40
1
2.234
2.403
2.387
2.307
A
1
26
85
–12.8
9.8
13.0
A
2
46
4
–38.9
–34.9
–73.0
A
3
303
553
–627.0
–618.2
–685.9
a
Cu(II) is coordinated by two carboxylates in addition to an imidazole and a water molecule.
b
Cu(II) is coordinated by one carboxylate and one carboxamide in addition to an imidazole and a
water molecule.