Experiment: 2M7O

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	1.2 mM [U-98% 13C; U-98% 15N] protein, 50 mM sodium chloride, 20 mM sodium phosphate, 5 mM sodium azide	95% H2O/5% D2O	0.220	6.5	ambient	298
2	3D 1H-13C NOESY aliphatic	1.2 mM [U-98% 13C; U-98% 15N] protein, 50 mM sodium chloride, 20 mM sodium phosphate, 5 mM sodium azide	95% H2O/5% D2O	0.220	6.5	ambient	298
3	3D 1H-13C NOESY aromatic	1.2 mM [U-98% 13C; U-98% 15N] protein, 50 mM sodium chloride, 20 mM sodium phosphate, 5 mM sodium azide	95% H2O/5% D2O	0.220	6.5	ambient	298
4	3D 1H-15N NOESY	1.2 mM [U-98% 13C; U-98% 15N] protein, 50 mM sodium chloride, 20 mM sodium phosphate, 5 mM sodium azide	95% H2O/5% D2O	0.220	6.5	ambient	298
5	APSY 4D-HACANH	1.2 mM [U-98% 13C; U-98% 15N] protein, 50 mM sodium chloride, 20 mM sodium phosphate, 5 mM sodium azide	95% H2O/5% D2O	0.220	6.5	ambient	298
6	APSY 5D-CBCACONH	1.2 mM [U-98% 13C; U-98% 15N] protein, 50 mM sodium chloride, 20 mM sodium phosphate, 5 mM sodium azide	95% H2O/5% D2O	0.220	6.5	ambient	298
7	APSY 5D-HACACONH	1.2 mM [U-98% 13C; U-98% 15N] protein, 50 mM sodium chloride, 20 mM sodium phosphate, 5 mM sodium azide	95% H2O/5% D2O	0.220	6.5	ambient	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE	600
2	Bruker	AVANCE	800

NMR Refinement
Method	Details	Software
molecular dynamics		CYANA

NMR Ensemble Information
Conformer Selection Criteria	target function
Conformers Calculated Total Number	80
Conformers Submitted Total Number	20
Representative Model	1 (closest to the average)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	refinement	CYANA		Guntert, Mumenthaler and Wuthrich
2	collection	CYANA		Guntert, Mumenthaler and Wuthrich
3	structure solution	CYANA		Guntert, Mumenthaler and Wuthrich
4	chemical shift assignment	CYANA		Guntert, Mumenthaler and Wuthrich
5	refinement	CYANA		Guntert, Mumenthaler and Wuthrich
6	collection	CYANA		Guntert, Mumenthaler and Wuthrich
7	structure solution	CYANA		Guntert, Mumenthaler and Wuthrich
8	chemical shift assignment	CYANA		Guntert, Mumenthaler and Wuthrich
9	refinement	CYANA		Guntert, Mumenthaler and Wuthrich
10	collection	CYANA		Guntert, Mumenthaler and Wuthrich
11	structure solution	CYANA		Guntert, Mumenthaler and Wuthrich
12	chemical shift assignment	CYANA		Guntert, Mumenthaler and Wuthrich
13	refinement	CYANA		Guntert, Mumenthaler and Wuthrich
14	collection	CYANA		Guntert, Mumenthaler and Wuthrich
15	structure solution	CYANA		Guntert, Mumenthaler and Wuthrich
16	chemical shift assignment	CYANA		Guntert, Mumenthaler and Wuthrich
17	refinement	CYANA		Guntert, Mumenthaler and Wuthrich
18	collection	CYANA		Guntert, Mumenthaler and Wuthrich
19	structure solution	CYANA		Guntert, Mumenthaler and Wuthrich
20	chemical shift assignment	CYANA		Guntert, Mumenthaler and Wuthrich
21	refinement	OPALp

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.