Experiment: 6C8U

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	0.5 mM [U-90% 15N] MSI2-RRM1	95% H2O/5% D2O	150 mM NaCl mM	6.0	1 atm	298	Bruker AVANCE 800
11	2D 1H-15N HSQC	0.5 mM [U-90% 15N] MSI2-RRM1	95% H2O/5% D2O	150 mM NaCl mM	6.0	1 atm	298	Bruker AVANCE III 600
2	3D CBCA(CO)NH	0.7 mM [U-95% 13C; U-90% 15N] MSI2-RRM1	95% H2O/5% D2O	150 mM NaCl mM	6.0	1 atm	298	Bruker AVANCE 800
3	3D HCCH-TOCSY	0.7 mM [U-95% 13C; U-90% 15N] MSI2-RRM1	95% H2O/5% D2O	150 mM NaCl mM	6.0	1 atm	298	Bruker AVANCE 800
12	3D HCCH-COSY	0.7 mM [U-95% 13C; U-90% 15N] MSI2-RRM1	95% H2O/5% D2O	150 mM NaCl mM	6.0	1 atm	298	Bruker AVANCE 800
4	3D HNCACB	0.7 mM [U-95% 13C; U-90% 15N] MSI2-RRM1	95% H2O/5% D2O	150 mM NaCl mM	6.0	1 atm	298	Bruker AVANCE 800
5	3D HNCA	0.7 mM [U-95% 13C; U-90% 15N] MSI2-RRM1	95% H2O/5% D2O	150 mM NaCl mM	6.0	1 atm	298	Bruker AVANCE 800
6	3D HNCO	0.7 mM [U-95% 13C; U-90% 15N] MSI2-RRM1	95% H2O/5% D2O	150 mM NaCl mM	6.0	1 atm	298	Bruker AVANCE 800
7	3D HN(CO)CA	0.7 mM [U-95% 13C; U-90% 15N] MSI2-RRM1	95% H2O/5% D2O	150 mM NaCl mM	6.0	1 atm	298	Bruker AVANCE 800
8	3D HNCACO	0.7 mM [U-95% 13C; U-90% 15N] MSI2-RRM1	95% H2O/5% D2O	150 mM NaCl mM	6.0	1 atm	298	Bruker AVANCE 800
9	3D 1H-15N NOESY	0.7 mM [U-95% 13C; U-90% 15N] MSI2-RRM1	95% H2O/5% D2O	150 mM NaCl mM	6.0	1 atm	298	Bruker AVANCE 800
10	3D 1H-13C NOESY	0.7 mM [U-95% 13C; U-90% 15N] MSI2-RRM1	95% H2O/5% D2O	150 mM NaCl mM	6.0	1 atm	298	Bruker AVANCE 800

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE	800
2	Bruker	AVANCE III	600

NMR Refinement
Method	Details	Software
simulated annealing		CNS

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	100
Conformers Submitted Total Number	10
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	refinement	CNS	1.3	Brunger, Adams, Clore, Gros, Nilges and Read
2	structure calculation	CNS	1.3	Brunger, Adams, Clore, Gros, Nilges and Read
3	chemical shift assignment	CcpNMR		CCPN
4	peak picking	CcpNMR		CCPN
5	peak picking	NMRView		Johnson, One Moon Scientific
6	collection	TopSpin	2.1pl6	Bruker Biospin
7	data analysis	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
8	data analysis	NMRDraw		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax

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.