Experiment: 5MPG

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	1.0 mM [U-99% 15N] hnRNP A1 RRM1, 1.0 mM RNA UUAGGUC	90% H2O/10% D2O	10 mM	6.5	1 atm	303	Bruker AvanceIII 600
2	2D 1H-13C HSQC aliphatic	1.0 mM [U-99% 13C; U-99% 15N] hnRNP A1 RRM1, 1.0 mM RNA UUAGGUC	100% D2O	10 mM	6.5	1 atm	303	Bruker Avance 900
3	2D 1H-13C HSQC aromatic	1.0 mM [U-99% 13C; U-99% 15N] hnRNP A1 RRM1, 1.0 mM RNA UUAGGUC	100% D2O	10 mM	6.5	1 atm	303	Bruker AvanceIII 750
4	3D HNCA	1.0 mM [U-99% 13C; U-99% 15N] hnRNP A1 RRM1, 1.0 mM RNA UUAGGUC	90% H2O/10% D2O	10 mM	6.5	1 atm	303	Bruker AvanceIII 500
5	3D HNCACB	1.0 mM [U-99% 13C; U-99% 15N] hnRNP A1 RRM1, 1.0 mM RNA UUAGGUC	90% H2O/10% D2O	10 mM	6.5	1 atm	303	Bruker AvanceIII 500
6	3D CBCA(CO)NH	1.0 mM [U-99% 13C; U-99% 15N] hnRNP A1 RRM1, 1.0 mM RNA UUAGGUC	90% H2O/10% D2O	10 mM	6.5	1 atm	303	Bruker AvanceIII 500
7	3D HNCO	1.0 mM [U-99% 13C; U-99% 15N] hnRNP A1 RRM1, 1.0 mM RNA UUAGGUC	90% H2O/10% D2O	10 mM	6.5	1 atm	303	Bruker AvanceIII 500
8	3D HCc(CO)NH TOCSY	1.0 mM [U-99% 13C; U-99% 15N] hnRNP A1 RRM1, 1.0 mM RNA UUAGGUC	90% H2O/10% D2O	10 mM	6.5	1 atm	303	Bruker AvanceIII 700
9	3D hCC(CO)NH TOCSY	1.0 mM [U-99% 13C; U-99% 15N] hnRNP A1 RRM1, 1.0 mM RNA UUAGGUC	90% H2O/10% D2O	10 mM	6.5	1 atm	303	Bruker AvanceIII 700
10	3D 1H-15N NOESY	1.0 mM [U-99% 15N] hnRNP A1 RRM1, 1.0 mM RNA UUAGGUC	90% H2O/10% D2O	10 mM	6.5	1 atm	303	Bruker Avance 900
11	3D 1H-13C NOESY aliphatic	1.0 mM [U-99% 13C; U-99% 15N] hnRNP A1 RRM1, 1.0 mM RNA UUAGGUC	90% H2O/10% D2O	10 mM	6.5	1 atm	303	Bruker Avance 900
18	3D 1H-13C NOESY aromatic	1.0 mM [U-99% 13C; U-99% 15N] hnRNP A1 RRM1, 1.0 mM RNA UUAGGUC	90% H2O/10% D2O	10 mM	6.5	1 atm	303	Bruker Avance 900
17	2D 1H-1H NOESY	1.0 mM [U-99% 15N] hnRNP A1 RRM1, 1.0 mM RNA UUAGGUC	100% D2O	10 mM	6.5	1 atm	303	Bruker Avance 900
16	2D 1H-1H TOCSY	1.0 mM [U-99% 15N] hnRNP A1 RRM1, 1.0 mM RNA UUAGGUC	100% D2O	10 mM	6.5	1 atm	303	Bruker Avance 900
15	2D F1fF2f 13C-filtered NOESY	1.0 mM [U-99% 13C; U-99% 15N] hnRNP A1 RRM1, 1.0 mM RNA UUAGGUC	100% D2O	10 mM	6.5	1 atm	303	Bruker AvanceIII 700
14	3D F1eF3f 13C-filtered/edited NOESY	1.0 mM [U-99% 13C; U-99% 15N] hnRNP A1 RRM1, 1.0 mM RNA UUAGGUC	100% D2O	10 mM	6.5	1 atm	303	Bruker AvanceIII 500

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AvanceIII	500
2	Bruker	AvanceIII	600
3	Bruker	AvanceIII	700
4	Bruker	AvanceIII	750
5	Bruker	Avance	900

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	20
Representative Model	15 (medoid)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	collection	TopSpin		Bruker Biospin
2	processing	TopSpin		Bruker Biospin
3	chemical shift assignment	Sparky		Goddard
4	structure calculation	CYANA		Guntert, Mumenthaler and Wuthrich
5	refinement	CNS		Brunger, Adams, Clore, Gros, Nilges and Read
6	data analysis	PROCHECK / PROCHECK-NMR		Laskowski and MacArthur

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.