Experiment: 5IQ5

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
2	2D 1H-15N HSQC	0.4 mM [U-99% 15N] Mayaro virus' macro domain	90% H2O/10% D2O	20 mM	7	1 atm	298	Bruker AVANCE 600
17	3D 1H-15N NOESY	0.4 mM [U-99% 15N] Mayaro virus' macro domain	90% H2O/10% D2O	20 mM	7	1 atm	298	Bruker AVANCE 600
15	3D HNHA	0.4 mM [U-99% 15N] Mayaro virus' macro domain	90% H2O/10% D2O	20 mM	7	1 atm	298	Bruker AVANCE 600
3	3D CBCA(CO)NH	0.4 mM [U-99% 13C; U-99% 15N] Mayaro virus' macro domain	90% H2O/10% D2O	20 mM	7	1 atm	298	Bruker AVANCE 600
19	3D 1H-13C NOESY aliphatic	0.4 mM [U-99% 13C; U-99% 15N] Mayaro virus' macro domain	90% H2O/10% D2O	20 mM	7	1 atm	298	Bruker AVANCE 600
18	3D 1H-13C NOESY aromatic	0.4 mM [U-99% 13C; U-99% 15N] Mayaro virus' macro domain	90% H2O/10% D2O	20 mM	7	1 atm	298	Bruker AVANCE 600
11	3D HNCO	0.4 mM [U-99% 13C; U-99% 15N] Mayaro virus' macro domain	90% H2O/10% D2O	20 mM	7	1 atm	298	Bruker AVANCE 600
20	3D HN(CA)CO	0.4 mM [U-99% 13C; U-99% 15N] Mayaro virus' macro domain	90% H2O/10% D2O	20 mM	7	1 atm	298	Bruker AVANCE 600
10	3D HNCA	0.4 mM [U-99% 13C; U-99% 15N] Mayaro virus' macro domain	90% H2O/10% D2O	20 mM	7	1 atm	298	Bruker AVANCE 600
14	3D HCCH-TOCSY	0.4 mM [U-99% 13C; U-99% 15N] Mayaro virus' macro domain	90% H2O/10% D2O	20 mM	7	1 atm	298	Bruker AVANCE 600
13	3D HN(CO)CA	0.4 mM [U-99% 13C; U-99% 15N] Mayaro virus' macro domain	90% H2O/10% D2O	20 mM	7	1 atm	298	Bruker AVANCE 600
21	2D 1H-13C HSQC	0.4 mM [U-99% 13C; U-99% 15N] Mayaro virus' macro domain	90% H2O/10% D2O	20 mM	7	1 atm	298	Bruker AVANCE 600
24	3D 1H-13C NOESY	0.4 mM [U-99% 13C; U-99% 15N] Mayaro virus' macro domain	90% H2O/10% D2O	20 mM	7	1 atm	298	Bruker AVANCE 600
22	2D 1H-13C HSQC	0.4 mM [U-99% 13C; U-99% 15N] Mayaro virus' macro domain	90% H2O/10% D2O	20 mM	7	1 atm	298	Bruker AVANCE 600
12	2D 1H-15N HSQC TROSY	0.4 mM [U-99% 15N] Mayaro virus' macro domain	90% H2O/10% D2O	20 mM	7	1 atm	298	Bruker AVANCE 600
9	3D HNCACB	0.4 mM [U-99% 13C; U-99% 15N] Mayaro virus' macro domain	90% H2O/10% D2O	20 mM	7	1 atm	298	Bruker AVANCE 600
8	3D HBHA(CO)NH	0.4 mM [U-99% 13C; U-99% 15N] Mayaro virus' macro domain	90% H2O/10% D2O	20 mM	7	1 atm	298	Bruker AVANCE 600
4	2D 1H-15N HSQC	0.4 mM [U-15N]-Ala-Leu-Val Mayaro virus' macro domain	90% H2O/10% D2O	20 mM	7	1 atm	298	Bruker AVANCE 700
5	2D 1H-15N HSQC	0.4 mM [U-14N]-Arg Mayaro virus' macro domain	90% H2O/10% D2O	20 mM	7	1 atm	298	Bruker AVANCE 700
6	3D HNCACB	0.4 mM [U-100% 13C; U-100% 15N; U-80% 2H] Mayaro virus' macro domain	90% H2O/10% D2O	20 mM	7	1 atm	298	Bruker AVANCE 600
7	2D 1H-1H NOESY	0.4 mM Mayaro virus' macro domain	90% H2O/10% D2O	20 mM	7	1 atm	298	Bruker AVANCE 700

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE	600
2	Bruker	AVANCE	700

NMR Refinement
Method	Details	Software
molecular dynamics		Amber

NMR Ensemble Information
Conformer Selection Criteria	target function
Conformers Calculated Total Number	21
Conformers Submitted Total Number	21
Representative Model	1 (minimized average structure)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	collection	TopSpin	3.3	Bruker Biospin
2	collection	TopSpin	3.2	Bruker Biospin
3	processing	TopSpin	3.3	Bruker Biospin
4	processing	TopSpin	3.2	Bruker Biospin
5	chemical shift assignment	CARA	1.5.5	Keller and Wuthrich
6	peak picking	XEASY		Bartels et al.
7	structure calculation	DYANA		Guntert, Braun and Wuthrich
8	structure calculation	CYANA		Guntert, Mumenthaler and Wuthrich
9	refinement	Amber		Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, ... and Kollman

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), 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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5IQ5

NMR solution structure of Mayaro virus macro domain