Experiment: 2L3E

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 11echo NOESY	1.0 mM P2ab RNA (35-MER)	90% H2O/10% D2O	100	6.4	ambient	283.15
2	2D Watergate NOESY	1.0 mM P2ab RNA (35-MER)	90% H2O/10% D2O	100	6.4	ambient	283.15
3	2D 1H-1H NOESY	1.0 mM P2ab RNA (35-MER)	100% D2O	100	6.4	ambient	293.15
4	2D 1H-1H TOCSY	1.0 mM P2ab RNA (35-MER)	100% D2O	100	6.4	ambient	293.15
5	2D 1H-15N HSQC	1.0 mM [U-98% 13C; U-98% 15N] P2ab RNA (35-MER)	90% H2O/10% D2O	100	6.4	ambient	283.15
6	2D 1H-15N HSQC	1.0 mM [U-98% 13C; U-98% 15N] P2ab RNA (35-MER)	90% H2O/10% D2O	100	6.4	ambient	293.15
7	2D 1H-13C HSQC	1.0 mM [U-98% 13C; U-98% 15N] P2ab RNA (35-MER)	90% H2O/10% D2O	100	6.4	ambient	293.15
8	2D 13C Filtered/Edited NOESY	1.0 mM [U-13C; U-15N]-Ade P2ab RNA (35-MER)	100% D2O	100	6.4	ambient	293.15
9	2D 13C Filtered/Edited NOESY	1.0 mM [U-13C; U-15N]-Cyt P2ab RNA (35-MER)	100% D2O	100	6.4	ambient	293.15
10	2D 13C Filtered/Edited NOESY	1.0 mM [U-13C; U-15N]-Gua P2ab RNA (35-MER)	100% D2O	100	6.4	ambient	293.15
11	2D 13C Filtered/Edited NOESY	1.0 mM [U-13C; U-15N]-Ura P2ab RNA (35-MER)	100% D2O	100	6.4	ambient	293.15
12	2D HCCH-COSY	1.0 mM [U-13C; U-15N]-Ade P2ab RNA (35-MER)	100% D2O	100	6.4	ambient	293.15
13	2D HCCH-COSY	1.0 mM [U-13C; U-15N]-Cyt P2ab RNA (35-MER)	100% D2O	100	6.4	ambient	293.15
14	2D HCCH-COSY	1.0 mM [U-13C; U-15N]-Gua P2ab RNA (35-MER)	100% D2O	100	6.4	ambient	293.15
15	2D HCCH-COSY	1.0 mM [U-13C; U-15N]-Ura P2ab RNA (35-MER)	100% D2O	100	6.4	ambient	293.15
16	3D HCCH-TOCSY	1.0 mM [U-13C; U-15N]-Ade P2ab RNA (35-MER)	100% D2O	100	6.4	ambient	293.15
17	3D HCCH-TOCSY	1.0 mM [U-13C; U-15N]-Cyt P2ab RNA (35-MER)	100% D2O	100	6.4	ambient	293.15
18	3D HCCH-TOCSY	1.0 mM [U-13C; U-15N]-Gua P2ab RNA (35-MER)	100% D2O	100	6.4	ambient	293.15
19	3D HCCH-TOCSY	1.0 mM [U-13C; U-15N]-Ura P2ab RNA (35-MER)	100% D2O	100	6.4	ambient	293.15
20	2D 1H-13C HSQC	1.0 mM [U-13C; U-15N]-Ade P2ab RNA (35-MER)	100% D2O	100	6.4	ambient	293.15
21	2D 1H-13C HSQC	1.0 mM [U-13C; U-15N]-Cyt P2ab RNA (35-MER)	100% D2O	100	6.4	ambient	293.15
22	2D 1H-13C HSQC	1.0 mM [U-13C; U-15N]-Gua P2ab RNA (35-MER)	100% D2O	100	6.4	ambient	293.15
23	2D 1H-13C HSQC	1.0 mM [U-13C; U-15N]-Ura P2ab RNA (35-MER)	100% D2O	100	6.4	ambient	293.15
24	2D 31P Spin echo difference CT-HSQC	1.0 mM [U-13C; U-15N]-Ade P2ab RNA (35-MER)	100% D2O	100	6.4	ambient	293.15
25	2D 31P Spin echo difference CT-HSQC	1.0 mM [U-13C; U-15N]-Cyt P2ab RNA (35-MER)	100% D2O	100	6.4	ambient	293.15
26	2D 31P Spin echo difference CT-HSQC	1.0 mM [U-13C; U-15N]-Gua P2ab RNA (35-MER)	100% D2O	100	6.4	ambient	293.15
27	2D 31P Spin echo difference CT-HSQC	1.0 mM [U-13C; U-15N]-Ura P2ab RNA (35-MER)	100% D2O	100	6.4	ambient	293.15
28	2D 31P Spin echo difference CT-HCCH correlation	1.0 mM [U-13C; U-15N]-Ade P2ab RNA (35-MER)	100% D2O	100	6.4	ambient	293.15
29	2D 31P Spin echo difference CT-HCCH correlation	1.0 mM [U-13C; U-15N]-Cyt P2ab RNA (35-MER)	100% D2O	100	6.4	ambient	293.15
30	2D 31P Spin echo difference CT-HCCH correlation	1.0 mM [U-13C; U-15N]-Gua P2ab RNA (35-MER)	100% D2O	100	6.4	ambient	293.15
31	2D 31P Spin echo difference CT-HCCH correlation	1.0 mM [U-13C; U-15N]-Ura P2ab RNA (35-MER)	100% D2O	100	6.4	ambient	293.15
32	2D 1H-13C HSQC	1.0 mM [U-98% 13C; U-98% 15N] P2ab RNA (35-MER)	100% D2O	100	6.4	ambient	293.15
33	2D 1H-15N HSQC	1.0 mM [U-98% 13C; U-98% 15N] P2ab RNA (35-MER)	90% H2O/10% D2O	100	6.4	ambient	293.15
34	2D 1H-13C S3CT-HSQC	1.0 mM [U-98% 13C; U-98% 15N] P2ab RNA (35-MER)	90% H2O/10% D2O	100	6.4	ambient	293.15
35	2D 1H-13C S3CT-HSQC	1.0 mM [U-98% 13C; U-98% 15N] P2ab RNA (35-MER)	90% H2O/10% D2O	100	6.4	ambient	293.15
36	2D HNNOESY	1.0 mM [U-98% 13C; U-98% 15N] P2ab RNA (35-MER)	90% H2O/10% D2O	100	6.4	ambient	283.15
37	3D HCNCH	1.0 mM [U-13C; U-15N]-Ade P2ab RNA (35-MER)	100% D2O	100	6.4	ambient	293.15
38	3D HCNCH	1.0 mM [U-13C; U-15N]-Cyt P2ab RNA (35-MER)	100% D2O	100	6.4	ambient	293.15
39	3D HCNCH	1.0 mM [U-13C; U-15N]-Gua P2ab RNA (35-MER)	100% D2O	100	6.4	ambient	293.15
40	3D HCNCH	1.0 mM [U-13C; U-15N]-Ura P2ab RNA (35-MER)	100% D2O	100	6.4	ambient	293.15

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	DRX	500
2	Bruker	DRX	500
3	Bruker	DRX	600
4	Bruker	AVANCE	800

NMR Refinement
Method	Details	Software
simulated annealing		X-PLOR NIH

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
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	X-PLOR NIH	2.9.8	Schwieters, Kuszewski, Tjandra and Clore
2	processing	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
3	data analysis	NMRDraw		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
4	chemical shift assignment	Sparky	3.110.	Goddard
5	data analysis	Sparky	3.110.	Goddard
6	processing	Sparky	3.110.	Goddard
7	collection	XwinNMR		Bruker Biospin
8	processing	XwinNMR		Bruker Biospin

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.

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2L3E

Solution structure of P2a-J2a/b-P2b of human telomerase RNA