Experiment: 2JRE

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	3D 1H-15N NOESY	1 mM [U-100% 13C; U-100% 15N] protein, 50 mM sodium chloride, 25 mM sodium phosphate, 0.02 % sodium azide	90% H2O/10% D2O		6.5		288
2	3D 1H-13C NOESY	1 mM [U-100% 13C; U-100% 15N] protein, 50 mM sodium chloride, 25 mM sodium phosphate, 0.02 % sodium azide	100% D2O		6.5		288
3	2D 1H-15N HSQC	1 mM [U-100% 13C; U-100% 15N] protein, 50 mM sodium chloride, 25 mM sodium phosphate, 0.02 % sodium azide	90% H2O/10% D2O		6.5		288
4	2D 1H-13C HSQC	1 mM [U-10% 13C] protein, 50 mM sodium chloride, 25 mM sodium phosphate, 0.02 % sodium azide	90% H2O/10% D2O		6.5		288
5	3D CBCA(CO)NH	1 mM [U-100% 13C; U-100% 15N] protein, 50 mM sodium chloride, 25 mM sodium phosphate, 0.02 % sodium azide	90% H2O/10% D2O		6.5		288
6	3D HNCACB	1 mM [U-100% 13C; U-100% 15N] protein, 50 mM sodium chloride, 25 mM sodium phosphate, 0.02 % sodium azide	90% H2O/10% D2O		6.5		288
7	3D HNCO	1 mM [U-100% 13C; U-100% 15N] protein, 50 mM sodium chloride, 25 mM sodium phosphate, 0.02 % sodium azide	90% H2O/10% D2O		6.5		288
8	3D C(CO)NH	1 mM [U-100% 13C; U-100% 15N] protein, 50 mM sodium chloride, 25 mM sodium phosphate, 0.02 % sodium azide	90% H2O/10% D2O		6.5		288
9	3D H(CCO)NH	1 mM [U-100% 13C; U-100% 15N] protein, 50 mM sodium chloride, 25 mM sodium phosphate, 0.02 % sodium azide	90% H2O/10% D2O		6.5		288
10	3D HCCH-TOCSY	1 mM [U-100% 13C; U-100% 15N] protein, 50 mM sodium chloride, 25 mM sodium phosphate, 0.02 % sodium azide	100% D2O		6.5		288
11	2D 1H-15N HSQC	1 mM [U-100% 13C; U-100% 15N] protein, 50 mM sodium chloride, 25 mM sodium phosphate, 0.02 % sodium azide	90% H2O/10% D2O

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Varian	UNITY	600
2	Varian	UNITY	500

NMR Refinement
Method	Details	Software
simulated annealing		ARIA

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	50
Conformers Submitted Total Number	25
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	structure solution	ARIA	1.2	Linge, O'Donoghue and Nilges
2	structure solution	CNS	1.1	Brunger, Adams, Clore, Gros, Nilges and Read
3	peak picking	NMRView		Johnson, One Moon Scientific
4	processing	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
5	refinement	CNS	1.1	Brunger, Adams, Clore, Gros, Nilges and Read

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 R01GM157729.