Experiment: 2MU3

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC/HMQC	0.76 mM [U-100% 13C; U-100% 15N] W1, 1 mM DSS, 1 mM sodium azide, 20 mM [U-2H] sodium acetate	90% H2O/10% D2O	0.100	5.020	1.000 atm	303.150
2	3D HNCO	0.76 mM [U-100% 13C; U-100% 15N] W1, 1 mM DSS, 1 mM sodium azide, 20 mM [U-2H] sodium acetate	90% H2O/10% D2O	0.100	5.020	1.000 atm	303.150
3	3D HNCACB	0.76 mM [U-100% 13C; U-100% 15N] W1, 1 mM DSS, 1 mM sodium azide, 20 mM [U-2H] sodium acetate	90% H2O/10% D2O	0.100	5.020	1.000 atm	303.150
4	3D HNCA	0.76 mM [U-100% 13C; U-100% 15N] W1, 1 mM DSS, 1 mM sodium azide, 20 mM [U-2H] sodium acetate	90% H2O/10% D2O	0.100	5.020	1.000 atm	303.150
5	HNcaCO (H[N[ca[CO]]])	0.76 mM [U-100% 13C; U-100% 15N] W1, 1 mM DSS, 1 mM sodium azide, 20 mM [U-2H] sodium acetate	90% H2O/10% D2O	0.100	5.020	1.000 atm	303.150
6	HNcoCA (H[N[co[{CA\|ca[C]}]]])	0.76 mM [U-100% 13C; U-100% 15N] W1, 1 mM DSS, 1 mM sodium azide, 20 mM [U-2H] sodium acetate	90% H2O/10% D2O	0.100	5.020	1.000 atm	303.150
7	3D HNHB	0.76 mM [U-100% 13C; U-100% 15N] W1, 1 mM DSS, 1 mM sodium azide, 20 mM [U-2H] sodium acetate	90% H2O/10% D2O	0.100	5.020	1.000 atm	303.150
8	HNHA (H{[N]+[HA]})	0.76 mM [U-100% 13C; U-100% 15N] W1, 1 mM DSS, 1 mM sodium azide, 20 mM [U-2H] sodium acetate	90% H2O/10% D2O	0.100	5.020	1.000 atm	303.150
9	ChHN (h[C]_H[N].through-space)	0.76 mM [U-100% 13C; U-100% 15N] W1, 1 mM DSS, 1 mM sodium azide, 20 mM [U-2H] sodium acetate	90% H2O/10% D2O	0.100	5.020	1.000 atm	303.150
10	3D HCCH-TOCSY	0.76 mM [U-100% 13C; U-100% 15N] W1, 1 mM DSS, 1 mM sodium azide, 20 mM [U-2H] sodium acetate	90% H2O/10% D2O	0.100	5.020	1.000 atm	303.150
11	3D 1H-13C NOESY aromatic	0.76 mM [U-100% 13C; U-100% 15N] W1, 1 mM DSS, 1 mM sodium azide, 20 mM [U-2H] sodium acetate	90% H2O/10% D2O	0.100	5.020	1.000 atm	303.150
12	3D 1H-15N NOESY	0.76 mM [U-100% 13C; U-100% 15N] W1, 1 mM DSS, 1 mM sodium azide, 20 mM [U-2H] sodium acetate	90% H2O/10% D2O	0.100	5.020	1.000 atm	303.150
13	3D 1H-13C NOESY aliphatic	0.76 mM [U-100% 13C; U-100% 15N] W1, 1 mM DSS, 1 mM sodium azide, 20 mM [U-2H] sodium acetate	90% H2O/10% D2O	0.100	5.020	1.000 atm	303.150
14	3D HNHB	0.76 mM [U-100% 13C; U-100% 15N] W1, 1 mM DSS, 1 mM sodium azide, 20 mM [U-2H] sodium acetate	90% H2O/10% D2O	0.100	5.020	1.000 atm	303.150
15	2D 1H-13C HSQC	0.76 mM [U-100% 13C; U-100% 15N] W1, 1 mM DSS, 1 mM sodium azide, 20 mM [U-2H] sodium acetate	90% H2O/10% D2O	0.100	5.020	1.000 atm	303.150

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE	700

NMR Refinement
Method	Details	Software
torsion angle dynamics		CcpNmr Analysis

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	100
Conformers Submitted Total Number	20
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	data analysis	CcpNmr Analysis	2.1	CCPN
2	chemical shift assignment	CcpNmr Analysis	2.1	CCPN
3	peak picking	CcpNmr Analysis	2.1	CCPN
4	data analysis	CcpNmr Analysis	2.1	Linge, O'Donoghue and Nilges
5	chemical shift assignment	CcpNmr Analysis	2.1	Linge, O'Donoghue and Nilges
6	peak picking	CcpNmr Analysis	2.1	Linge, O'Donoghue and Nilges
7	data processing	NMRPipe	1.0	Dr. Delaglio and Dr. Bax
8	refinement	NMRPipe	1.0	Dr. Delaglio and Dr. Bax
9	data processing	NMRPipe	1.0	Schwieters, Kuszewski, Tjandra and Clore
10	refinement	NMRPipe	1.0	Schwieters, Kuszewski, Tjandra and Clore
11	data processing	NMRPipe	1.0	Cornilescu, Delaglio and Bax
12	refinement	NMRPipe	1.0	Cornilescu, Delaglio and Bax
13	data processing	NMRPipe	1.0	Dr. Delaglio and Dr. Bax
14	refinement	NMRPipe	1.0	Dr. Delaglio and Dr. Bax
15	data processing	NMRPipe	1.0	Schwieters, Kuszewski, Tjandra and Clore
16	refinement	NMRPipe	1.0	Schwieters, Kuszewski, Tjandra and Clore
17	data processing	NMRPipe	1.0	Cornilescu, Delaglio and Bax
18	refinement	NMRPipe	1.0	Cornilescu, Delaglio and Bax
19	refinement	ARIA	2	Linge, O'Donoghue and Nilges
20	structure solution	ARIA	2	Linge, O'Donoghue and Nilges
21	refinement	X-PLOR NIH

RCSB PDB Core Operations are funded by the National Science Foundation (DBI-1832184), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM133198.

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2MU3

Spider wrapping silk fibre architecture arising from its modular soluble protein precursor