Experiment: 2JR5

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	4,3D, GFT HNNCABCA	1.2 mM [U-100% 13C; U-100% 15N] entity	90% H2O/10% D2O	100	6.5	ambient	25
2	4,3D, GFT CABCACONNH	1.2 mM [U-100% 13C; U-100% 15N] entity	90% H2O/10% D2O	100	6.5	ambient	25
3	4,3D, GFT HCCH COSY	1.2 mM [U-100% 13C; U-100% 15N] entity	90% H2O/10% D2O	100	6.5	ambient	25
4	3D, 15N-13C RESOLVEDSIMULTANEOUS NOESY	1.2 mM [U-100% 13C; U-100% 15N] entity	90% H2O/10% D2O	100	6.5	ambient	25
5	3D HNCO	1.2 mM [U-100% 13C; U-100% 15N] entity	90% H2O/10% D2O	100	6.5	ambient	25
6	2D 1H-15N HSQC	1.2 mM [U-100% 13C; U-100% 15N] entity	90% H2O/10% D2O	100	6.5	ambient	25
7	2D 1H-13C HSQC	1.1 mM [U-5% 13C; U-100% 15N] entity	90% H2O/10% D2O	100	6.5	ambient	25
8	3D CBCA(CO)NH	1.2 mM [U-100% 13C; U-100% 15N] entity	90% H2O/10% D2O	100	6.5	ambient	25
9	3D HNCACB	1.2 mM [U-100% 13C; U-100% 15N] entity	90% H2O/10% D2O	100	6.5	ambient	25

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Varian	INOVA	750
2	Varian	INOVA	600

NMR Refinement
Method	Details	Software
torsion angle dynamics, simulated annealing		AutoAssign

NMR Ensemble Information
Conformer Selection Criteria	target function
Conformers Calculated Total Number	100
Conformers Submitted Total Number	20
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	chemical shift assignment	AutoAssign		Zimmerman, Moseley, Kulikowski and Montelione
2	structure solution	AutoStructure		Huang, Tejero, Powers and Montelione
3	refinement	CNS		Brunger, Adams, Clore, Gros, Nilges and Read
4	peak picking	XEASY		Bartels et al.
5	processing	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
6	structure solution	CYANA		Guntert, Mumenthaler and Wuthrich

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.