Experiment: 5X3Z

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	300 uM [U-100% 13C; U-100% 15N] Msi1 RBD2, 300 uM RNA (5'-R(GPUPAPGP*U)-3')	95% H2O/5% D2O	100 mM	6.0	ambient atm	298	Bruker DRX 600
2	2D 1H-13C HSQC	300 uM [U-100% 13C; U-100% 15N] Msi1 RBD2, 300 uM RNA (5'-R(GPUPAPGP*U)-3')	95% H2O/5% D2O	100 mM	6.0	ambient atm	298	Bruker DRX 600
3	3D 1H-15N NOESY	300 uM [U-100% 13C; U-100% 15N] Msi1 RBD2, 300 uM RNA (5'-R(GPUPAPGP*U)-3')	95% H2O/5% D2O	100 mM	6.0	ambient atm	298	Bruker DRX 600
4	3D 1H-13C NOESY	300 uM [U-100% 13C; U-100% 15N] Msi1 RBD2, 300 uM RNA (5'-R(GPUPAPGP*U)-3')	95% H2O/5% D2O	100 mM	6.0	ambient atm	298	Bruker DRX 600
5	3D 1H-13C NOESY	300 uM [U-100% 13C; U-100% 15N] Msi1 RBD2, 300 uM RNA (5'-R(GPUPAPGP*U)-3')	95% H2O/5% D2O	100 mM	6.0	ambient atm	298	Bruker AvanceIII 950
6	3D HNCO	300 uM [U-100% 13C; U-100% 15N] Msi1 RBD2, 300 uM RNA (5'-R(GPUPAPGP*U)-3')	95% H2O/5% D2O	100 mM	6.0	ambient atm	298	Bruker DRX 600
7	3D CBCA(CO)NH	300 uM [U-100% 13C; U-100% 15N] Msi1 RBD2, 300 uM RNA (5'-R(GPUPAPGP*U)-3')	95% H2O/5% D2O	100 mM	6.0	ambient atm	298	Bruker DRX 600
8	3D HNCACB	300 uM [U-100% 13C; U-100% 15N] Msi1 RBD2, 300 uM RNA (5'-R(GPUPAPGP*U)-3')	95% H2O/5% D2O	100 mM	6.0	ambient atm	298	Bruker DRX 600
9	3D HNCA	300 uM [U-100% 13C; U-100% 15N] Msi1 RBD2, 300 uM RNA (5'-R(GPUPAPGP*U)-3')	95% H2O/5% D2O	100 mM	6.0	ambient atm	298	Bruker DRX 600
10	3D HBHA(CO)NH	300 uM [U-100% 13C; U-100% 15N] Msi1 RBD2, 300 uM RNA (5'-R(GPUPAPGP*U)-3')	95% H2O/5% D2O	100 mM	6.0	ambient atm	298	Bruker DRX 600
11	3D HCCH-TOCSY	300 uM [U-100% 13C; U-100% 15N] Msi1 RBD2, 300 uM RNA (5'-R(GPUPAPGP*U)-3')	95% H2O/5% D2O	100 mM	6.0	ambient atm	298	Bruker DRX 600
12	3D HCCH-COSY	300 uM [U-100% 13C; U-100% 15N] Msi1 RBD2, 300 uM RNA (5'-R(GPUPAPGP*U)-3')	95% H2O/5% D2O	100 mM	6.0	ambient atm	298	Bruker DRX 600

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	DRX	600
2	Bruker	AvanceIII	950

NMR Refinement
Method	Details	Software
simulated annealing		AMBER

NMR Ensemble Information
Conformer Selection Criteria	structures with the least restraint violations
Conformers Calculated Total Number	200
Conformers Submitted Total Number	20
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	refinement	AMBER		Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, ... and Kollman
2	structure calculation	CYANA		Guntert, Mumenthaler and Wuthrich
3	chemical shift assignment	NMRView		Johnson, One Moon Scientific
4	chemical shift assignment	MagRO		Kobayashi
5	processing	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax

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.