Experiment: 2MS0

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	0.5 mM NC-tRNApro (1:1), 0.5 mM 13C, 15N G-lab tRNA-pro NC-tRNApro (1:1), 0.5 mM 13C, 15N G-lab tRNA-pro NC-tRNApro (1:1)	90% H2O/10% D2O	10mM Tris, 1mM MgCl2, 10mM NaCl	7.2	ambient	311
2	2D 1H-15N HSQC	0.5 mM NC-tRNApro (1:1), 0.5 mM 13C, 15N G-lab tRNA-pro NC-tRNApro (1:1), 0.5 mM 13C, 15N G-lab tRNA-pro NC-tRNApro (1:1)	90% H2O/10% D2O	10mM Tris, 1mM MgCl2, 10mM NaCl	7.2	ambient	311
3	2D 1H-13C HSQC	0.5 mM NC-tRNApro (1:1), 0.5 mM 13C, 15N G-lab tRNA-pro NC-tRNApro (1:1), 0.5 mM 13C, 15N G-lab tRNA-pro NC-tRNApro (1:1)	90% H2O/10% D2O	10mM Tris, 1mM MgCl2, 10mM NaCl	7.2	ambient	311
4	2D 1H-13C HSQC	0.5 mM NC-tRNApro (1:1), 0.5 mM 13C, 15N G-lab tRNA-pro NC-tRNApro (1:1), 0.5 mM 13C, 15N G-lab tRNA-pro NC-tRNApro (1:1)	90% H2O/10% D2O	10mM Tris, 1mM MgCl2, 10mM NaCl	7.2	ambient	311
5	2D 1H-13C HSQC	0.5 mM NC-tRNApro (1:1), 0.5 mM 13C, 15N G-lab tRNA-pro NC-tRNApro (1:1), 0.5 mM 13C, 15N G-lab tRNA-pro NC-tRNApro (1:1)	90% H2O/10% D2O	10mM Tris, 1mM MgCl2, 10mM NaCl	7.2	ambient	311
6	2D 1H-13C HSQC	0.5 mM NC-tRNApro (1:1), 0.5 mM 13C, 15N G-lab tRNA-pro NC-tRNApro (1:1), 0.5 mM 13C, 15N G-lab tRNA-pro NC-tRNApro (1:1)	90% H2O/10% D2O	10mM Tris, 1mM MgCl2, 10mM NaCl	7.2	ambient	311
7	2D NOESY	0.5 mM NC-tRNApro (1:1), 0.5 mM 13C, 15N G-lab tRNA-pro NC-tRNApro (1:1), 0.5 mM 13C, 15N G-lab tRNA-pro NC-tRNApro (1:1)	90% H2O/10% D2O	10mM Tris, 1mM MgCl2, 10mM NaCl	7.2	ambient	311

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	DMX	700

NMR Refinement
Method	Details	Software
distance geometry		AMBER

NMR Ensemble Information
Conformer Selection Criteria	structures with the least restraint violations
Conformers Calculated Total Number	20
Conformers Submitted Total Number	10
Representative Model	1 (minimized average structure)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	refinement	AMBER		Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollman
2	data analysis	AMBER		Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollman
3	processing	AMBER		Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollman
4	refinement	AMBER		Johnson, One Moon Scientific
5	data analysis	AMBER		Johnson, One Moon Scientific
6	processing	AMBER		Johnson, One Moon Scientific
7	refinement	AMBER		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
8	data analysis	AMBER		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
9	processing	AMBER		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
10	refinement	CYANA

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.