2MQT

Solution NMR structure of the U5-primer binding site (U5-PBS) domain of murine leukemia virus RNA genome

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-13C HSQC	0.8 mM [U-100% 13C; U-100% 15N] U5-PBS	100% D2O	10mM Tris, 10mM NaCl	7.2	ambient	311
2	2D 1H-13C HSQC	0.8 mM [U-100% 13C; U-100% 15N] U5-PBS	100% D2O	10mM Tris, 10mM NaCl	7.2	ambient	311
3	2D 1H-13C HSQC	0.8 mM [U-100% 13C; U-100% 15N] U5-PBS	100% D2O	10mM Tris, 10mM NaCl	7.2	ambient	311
4	2D 1H-13C HSQC	0.8 mM [U-100% 13C; U-100% 15N] U5-PBS	100% D2O	10mM Tris, 10mM NaCl	7.2	ambient	311
5	2D 1H-1H NOESYin H2O	0.8 mM [U-100% 13C; U-100% 15N] U5-PBS	100% D2O	10mM Tris, 10mM NaCl	7.2	ambient	311
6	2D 1H-1H NOESYin D2O	0.8 mM [U-100% 13C; U-100% 15N] U5-PBS	100% D2O	10mM Tris, 10mM NaCl	7.2	ambient	311
7	3D 1H-13C NOESY	0.8 mM [U-100% 13C; U-100% 15N] U5-PBS	100% D2O	10mM Tris, 10mM NaCl	7.2	ambient	311
8	3D 1H-13C NOESY	0.8 mM [U-100% 13C; U-100% 15N] U5-PBS	100% D2O	10mM Tris, 10mM NaCl	7.2	ambient	311
9	3D 1H-13C NOESY	0.8 mM [U-100% 13C; U-100% 15N] U5-PBS	100% D2O	10mM Tris, 10mM NaCl	7.2	ambient	311
10	3D 1H-13C NOESY	0.8 mM [U-100% 13C; U-100% 15N] U5-PBS	100% D2O	10mM Tris, 10mM NaCl	7.2	ambient	311
11	2D 1H-15N HSQC	0.8 mM [U-100% 13C; U-100% 15N] U5-PBS	100% D2O	10mM Tris, 10mM NaCl	7.2	ambient	311
12	2D 1H-15N HSQC	0.8 mM [U-100% 13C; U-100% 15N] U5-PBS	100% D2O	10mM Tris, 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		CYANA

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 (lowest energy)

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

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.