Experiment: 2RS2

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	300 uM [U-13C; U-15N] Msi1 RBD1-1, 300 uM RNA-2, 20 mM MES-3, 5 mM DTT-4	95% H2O/5% D2O		6.0	ambient	298
2	2D 1H-13C HSQC	300 uM [U-13C; U-15N] Msi1 RBD1-1, 300 uM RNA-2, 20 mM MES-3, 5 mM DTT-4	95% H2O/5% D2O		6.0	ambient	298
3	2D 1H-1H TOCSY	300 uM [U-13C; U-15N] Msi1 RBD1-1, 300 uM RNA-2, 20 mM MES-3, 5 mM DTT-4	95% H2O/5% D2O		6.0	ambient	298
4	2D DQF-COSY	300 uM [U-13C; U-15N] Msi1 RBD1-1, 300 uM RNA-2, 20 mM MES-3, 5 mM DTT-4	95% H2O/5% D2O		6.0	ambient	298
5	3D 1H-15N NOESY	300 uM [U-13C; U-15N] Msi1 RBD1-1, 300 uM RNA-2, 20 mM MES-3, 5 mM DTT-4	95% H2O/5% D2O		6.0	ambient	298
6	3D 1H-13C NOESY	300 uM [U-13C; U-15N] Msi1 RBD1-1, 300 uM RNA-2, 20 mM MES-3, 5 mM DTT-4	95% H2O/5% D2O		6.0	ambient	298
7	3D HNCO	300 uM [U-13C; U-15N] Msi1 RBD1-1, 300 uM RNA-2, 20 mM MES-3, 5 mM DTT-4	95% H2O/5% D2O		6.0	ambient	298
8	3D HNCA	300 uM [U-13C; U-15N] Msi1 RBD1-1, 300 uM RNA-2, 20 mM MES-3, 5 mM DTT-4	95% H2O/5% D2O		6.0	ambient	298
9	3D HNCACB	300 uM [U-13C; U-15N] Msi1 RBD1-1, 300 uM RNA-2, 20 mM MES-3, 5 mM DTT-4	95% H2O/5% D2O		6.0	ambient	298
10	3D CBCA(CO)NH	300 uM [U-13C; U-15N] Msi1 RBD1-1, 300 uM RNA-2, 20 mM MES-3, 5 mM DTT-4	95% H2O/5% D2O		6.0	ambient	298
11	3D HBHA(CO)NH	300 uM [U-13C; U-15N] Msi1 RBD1-1, 300 uM RNA-2, 20 mM MES-3, 5 mM DTT-4	95% H2O/5% D2O		6.0	ambient	298
12	3D HCCH-TOCSY	300 uM [U-13C; U-15N] Msi1 RBD1-1, 300 uM RNA-2, 20 mM MES-3, 5 mM DTT-4	95% H2O/5% D2O		6.0	ambient	298
13	3D HN(CO)CA	300 uM [U-13C; U-15N] Msi1 RBD1-1, 300 uM RNA-2, 20 mM MES-3, 5 mM DTT-4	95% H2O/5% D2O		6.0	ambient	298
14	2D 13C-15N [f1,f2]-filtered NOESY	300 uM [U-13C; U-15N] Msi1 RBD1-1, 300 uM RNA-2, 20 mM MES-3, 5 mM DTT-4	95% H2O/5% D2O		6.0	ambient	298
15	2D 13C-15N [f2]-filtered NOESY	300 uM [U-13C; U-15N] Msi1 RBD1-1, 300 uM RNA-2, 20 mM MES-3, 5 mM DTT-4	95% H2O/5% D2O		6.0	ambient	298

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

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 (fewest violations)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	geometry optimization	Amber	9	Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollm
2	structure solution	CYANA	2.1	Guntert, Mumenthaler and Wuthrich
3	refinement	Amber		Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollm

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.