Aditya Bhaskara ( Princeton ) Moses Charikar (Princeton) Venkatesan Guruswami (CMU)
Supporting Information Gold-Induced Unfolding of … Ghosh,1 † Ananya Baksi,1† Sathish Kumar...
Transcript of Supporting Information Gold-Induced Unfolding of … Ghosh,1 † Ananya Baksi,1† Sathish Kumar...
S1
Supporting Information
Gold-Induced Unfolding of Lysozyme: Towards the Formation of Luminescent
Clusters
Debasmita Ghosh,1†
Ananya Baksi,1†
Sathish Kumar Mudedla,2 Abhijit Nag,
1 Mohd Azhardin
Ganayee,1 Venkatesan Subramanian
2 and Thalappil. Pradeep
1*
1DST Unit of Nanoscience (DST UNS) & Thematic Unit of Excellence (TUE), Department of Chemistry, Indian Institute of Technology Madras, Chennai-600036, India
2Chemical Laboratory, CSIR-Central Leather Research Institute, Adyar, Chennai- 600020
Email: [email protected]
Table of Contents
Number Description Page Number
S1 The structures of Lyz at pH 5.5 and 7 S3
S2 ESI MS/MS of Lyz and Au2-Lyz at different collision energy S4
S3 Infrared (IR) spectra Lyz and Aun-Lyz complexes at different
Lyz:Au ratio
S5
S4 Original IR spectra and second derivative spectra of Lyz and
Aun-Lyz complexes at different Lyz:Au ratios
S6
S5 Simulated structures of Lyz S7
S6 Simulated structures of Au2-Lyz S8
S7 Simulated structures of Au4-Lyz S9
S8 Simulated structures of Au6-Lyz S10
S9 Simulated structures of Au8-Lyz S11
S10 Residue-wise calculated secondary structure of Lyz at pH
5.5.
S12
S11 Residue-wise calculated secondary structure of Au2-Lyz and
Au4-Lyz
S13
S12 Residue-wise calculated secondary structure of Au6-Lyz and
Au8-Lyz
S14
S13 Root mean square fluctuation of Lyz and Au8-Lyz S15
S2
ESI MS measurements
To get the well resolved mass spectrum for CIU and CID experiments in ion mobility (ESI IM-
MS) mode, the following instrumental parameters were used:
Sample concentration: 1µg/mL
Solvent: Water
Flow rate: 10-20 µL/min
Capillary voltage: 2-3 kV
Cone voltage: 50V
Source offset: 0 V
Desolvation gas flow: 700 L/h
Trap gas flow: 2 mL/min
He gas flow: 180 mL/min
Ion mobility gas flow: 90 mL/min
Bias voltage: 45 V
Wave velocity: 600 m/s
Wave height: 40 V
S3
Figure S1: The structures of Lyz at pH 5.5 (cyan) and 7 (blue).
S4
Figure S2: (A) ESI MS/MS of Lyz at different collision energies, showing fragmentation of the
protein. (B) ESI MS/MS of Au2-Lyz at different collision energies. Fragmentation is more facile
in case of Au2-Lyz.
200 400 600 800 15001000200 400 600 800 1000 1500
m/z m/z
70
80
85
90
Lyz Au2-LyzA) B)
S5
Figure S3: Infrared (IR) spectra of Lyz and Aun-Lyz complexes at different Lyz:Au ratio.
1000 2000 3000 400020
30
40
50
60
70
Lyz
1:10
1:5
1:4
Wavenumber (cm-1)
Inte
nsi
ty
S6
Figure S4: Original IR spectra (black) and second derivative spectra (red) of the Lyz (A) and
Aun-Lyz complexes at different Au: Lyz ratios (B) 1:1.5, (C) 1:3 and (D) 1:4.
1700 1680 1660 1640 1620 1600-0.5
0.0
30
40
1700 1680 1660 1640 1620 1600-0.5
0.0
50
60
1700 1680 1660 1640 1620 1600
0
60
1700 1680 1660 1640 1620 1600
0
40
50
60
Wavenumber (cm-1)Wavenumber (cm-1)
Wavenumber (cm-1)Wavenumber (cm-1)
A) B)
C) D)
Lyz 1:1.5
1:3 1:4
S7
Figure S5: Simulated structure of Lyz.
S8
Figure S6: Simulated structure of Au2-Lyz.
S9
Figure S7: Simulated structure of Au4-Lyz.
S10
Figure S8: Simulated structure of Au6-Lyz.
S11
Figure S9: Simulated structure of Au8-Lyz.
S12
Figure S10: Residue-wise calculated secondary structure of Lyz at pH 5.5.
S13
Figure S11: Residue-wise calculated secondary structure of Au2-Lyz (A) and Au4-Lyz (B).
S14
Figure S12: Residue-wise calculated secondary structure of Au6-Lyz (A) and Au8-Lyz (B).
S15
Figure S13: Root mean square fluctuation for Lyz (black trace) and Au8-Lyz (red trace).
0 20 40 60 80 100 120 1400.0
0.1
0.2
0.3
0.4
0.5
RM
SF
(n
m)
Residue No.