Experiment: 2KXN

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	0.8 mM [U-15N] Tra2beta1-1, 0.8 mM [U-13C; U-15N] Tra2beta1-2, 0.8 mM RNA (5'-R(APAPGPAPAPC)-3')-3	90% H2O/10% D2O	120	5.5	ambient	313
2	2D 1H-13C HSQC	0.8 mM [U-15N] Tra2beta1-1, 0.8 mM [U-13C; U-15N] Tra2beta1-2, 0.8 mM RNA (5'-R(APAPGPAPAPC)-3')-3	90% H2O/10% D2O	120	5.5	ambient	313
3	2D 1H-1H NOESY	0.8 mM [U-15N] Tra2beta1-1, 0.8 mM [U-13C; U-15N] Tra2beta1-2, 0.8 mM RNA (5'-R(APAPGPAPAPC)-3')-3	90% H2O/10% D2O	120	5.5	ambient	313
4	3D CBCA(CO)NH	0.8 mM [U-15N] Tra2beta1-1, 0.8 mM [U-13C; U-15N] Tra2beta1-2, 0.8 mM RNA (5'-R(APAPGPAPAPC)-3')-3	90% H2O/10% D2O	120	5.5	ambient	313
5	3D HNCA	0.8 mM [U-15N] Tra2beta1-1, 0.8 mM [U-13C; U-15N] Tra2beta1-2, 0.8 mM RNA (5'-R(APAPGPAPAPC)-3')-3	90% H2O/10% D2O	120	5.5	ambient	313
6	2D 1H-1H TOCSY	0.8 mM [U-15N] Tra2beta1-1, 0.8 mM [U-13C; U-15N] Tra2beta1-2, 0.8 mM RNA (5'-R(APAPGPAPAPC)-3')-3	90% H2O/10% D2O	120	5.5	ambient	313
7	3D HCCH-TOCSY	0.8 mM [U-15N] Tra2beta1-1, 0.8 mM [U-13C; U-15N] Tra2beta1-2, 0.8 mM RNA (5'-R(APAPGPAPAPC)-3')-3	90% H2O/10% D2O	120	5.5	ambient	313
8	3D 1H-15N NOESY	0.8 mM [U-15N] Tra2beta1-1, 0.8 mM [U-13C; U-15N] Tra2beta1-2, 0.8 mM RNA (5'-R(APAPGPAPAPC)-3')-3	90% H2O/10% D2O	120	5.5	ambient	313
9	3D 1H-13C NOESY	0.8 mM [U-15N] Tra2beta1-1, 0.8 mM [U-13C; U-15N] Tra2beta1-2, 0.8 mM RNA (5'-R(APAPGPAPAPC)-3')-3	90% H2O/10% D2O	120	5.5	ambient	313
10	3D HNCACB	0.8 mM [U-15N] Tra2beta1-1, 0.8 mM [U-13C; U-15N] Tra2beta1-2, 0.8 mM RNA (5'-R(APAPGPAPAPC)-3')-3	90% H2O/10% D2O	120	5.5	ambient	313

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE	500
2	Bruker	AVANCE	600
3	Bruker	AVANCE	700
4	Bruker	AVANCE	900

NMR Refinement
Method	Details	Software
simulated annealing		Amber

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	50
Conformers Submitted Total Number	12
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	refinement	Amber	8	Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollm
2	structure solution	CYANA	2.0	Guntert, Mumenthaler and Wuthrich
3	chemical shift assignment	Sparky	3.113	Goddard

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.