Experiment: 2M70

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	0.6 mM [U-98% 15N] entity-1, 50 mM sodium phosphate-2, 20 mM sodium chloride-3	90% H2O/10% D2O	0.70	6.4	ambient	298
2	2D 1H-13C HSQC	0.6 mM [U-99% 13C; U-99% 15N] entity-4, 50 mM sodium phosphate-5, 20 mM sodium chloride-6	100% D2O	0.70	6.4	ambient	298
3	3D HNCACB	0.6 mM [U-99% 13C; U-99% 15N] entity-7, 50 mM sodium phosphate-8, 20 mM sodium chloride-9	90% H2O/10% D2O	0.70	6.4	ambient	298
4	3D CBCA(CO)NH	0.6 mM [U-99% 13C; U-99% 15N] entity-7, 50 mM sodium phosphate-8, 20 mM sodium chloride-9	90% H2O/10% D2O	0.70	6.4	ambient	298
5	3D HCACO	0.6 mM [U-99% 13C; U-99% 15N] entity-7, 50 mM sodium phosphate-8, 20 mM sodium chloride-9	90% H2O/10% D2O	0.70	6.4	ambient	298
6	3D HNCO	0.6 mM [U-99% 13C; U-99% 15N] entity-7, 50 mM sodium phosphate-8, 20 mM sodium chloride-9	90% H2O/10% D2O	0.70	6.4	ambient	298
7	3D HCCH-TOCSY	0.6 mM [U-99% 13C; U-99% 15N] entity-4, 50 mM sodium phosphate-5, 20 mM sodium chloride-6	100% D2O	0.70	6.4	ambient	298
8	3D CCH-TOCSY	0.6 mM [U-99% 13C; U-99% 15N] entity-4, 50 mM sodium phosphate-5, 20 mM sodium chloride-6	100% D2O	0.70	6.4	ambient	298
9	2D 1H-13C HSQC aliphatic	0.6 mM [U-99% 13C; U-99% 15N] entity-4, 50 mM sodium phosphate-5, 20 mM sodium chloride-6	100% D2O	0.70	6.4	ambient	298
10	2D 1H-13C HSQC aromatic	0.6 mM [U-99% 13C; U-99% 15N] entity-4, 50 mM sodium phosphate-5, 20 mM sodium chloride-6	100% D2O	0.70	6.4	ambient	298
11	3D 1H-15N TOCSY	0.6 mM [U-98% 15N] entity-1, 50 mM sodium phosphate-2, 20 mM sodium chloride-3	90% H2O/10% D2O	0.70	6.4	ambient	298
12	3D 1H-15N NOESY	0.6 mM [U-98% 15N] entity-1, 50 mM sodium phosphate-2, 20 mM sodium chloride-3	90% H2O/10% D2O	0.70	6.4	ambient	298
13	3D 1H-13C NOESY aliphatic	0.6 mM [U-99% 13C; U-99% 15N] entity-4, 50 mM sodium phosphate-5, 20 mM sodium chloride-6	100% D2O	0.70	6.4	ambient	298
14	2D 1H-13C HSQC aromatic	0.6 mM [U-99% 13C; U-99% 15N] entity-4, 50 mM sodium phosphate-5, 20 mM sodium chloride-6	100% D2O	0.70	6.4	ambient	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Varian	INOVA	600

NMR Refinement
Method	Details	Software
torsion angle dynamics, distance geometry		VnmrJ

NMR Ensemble Information
Conformer Selection Criteria	structures with the least restraint violations
Conformers Calculated Total Number	400
Conformers Submitted Total Number	20
Representative Model	1 (fewest violations)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	collection	VnmrJ	2.1B	Varian
2	processing	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
3	chemical shift assignment	NMRView		Johnson, One Moon Scientific
4	data analysis	NMRView		Johnson, One Moon Scientific
5	peak picking	NMRView		Johnson, One Moon Scientific
6	geometry optimization	CYANA		Guntert, Mumenthaler and Wuthrich
7	structure solution	CYANA		Guntert, Mumenthaler and Wuthrich
8	refinement	CNS		Brunger, Adams, Clore, Gros, Nilges and Read
9	refinement	CYANA

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.