Experiment: 2JUB

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	20 mM sodium acetate, 10 % D2O, 500 mM [U-100% 13C; U-100% 15N] protein	90% H2O/10% D2O	20	4.8	ambient	310
2	3D HNCO	20 mM sodium acetate, 10 % D2O, 500 mM [U-100% 13C; U-100% 15N] protein	90% H2O/10% D2O	20	4.8	ambient	310
3	3D HNCACB	20 mM sodium acetate, 10 % D2O, 500 mM [U-100% 13C; U-100% 15N] protein	90% H2O/10% D2O	20	4.8	ambient	310
4	3D CBCA(CO)NH	20 mM sodium acetate, 10 % D2O, 500 mM [U-100% 13C; U-100% 15N] protein	90% H2O/10% D2O	20	4.8	ambient	310
5	3D H(CCO)NH	20 mM sodium acetate, 10 % D2O, 500 mM [U-100% 13C; U-100% 15N] protein	90% H2O/10% D2O	20	4.8	ambient	310
6	3D C(CO)NH	20 mM sodium acetate, 10 % D2O, 500 mM [U-100% 13C; U-100% 15N] protein	90% H2O/10% D2O	20	4.8	ambient	310
7	3D 1H-15N NOESY	20 mM sodium acetate, 10 % D2O, 500 mM [U-100% 13C; U-100% 15N] protein	90% H2O/10% D2O	20	4.8	ambient	310
8	4D 15N-13C NOESY	20 mM sodium acetate, 10 % D2O, 500 mM [U-100% 13C; U-100% 15N] protein	90% H2O/10% D2O	20	4.8	ambient	310
9	4D 13C-13C NOESY	20 mM sodium acetate, 10 % D2O, 500 mM [U-100% 13C; U-100% 15N] protein	90% H2O/10% D2O	20	4.8	ambient	310

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

NMR Refinement
Method	Details	Software
distance geometry simulated annealing		NMRPipe

NMR Ensemble Information
Conformer Selection Criteria	structures with the least restraint violations
Conformers Calculated Total Number	200
Conformers Submitted Total Number	20
Representative Model	1 (closest to the average)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	processing	NMRPipe		Delaglio, F. et al.
2	refinement	XPLOR-NIH	2.9.3	Schwieters, C.D. et al.

RCSB PDB Core Operations are funded by the National Science Foundation (DBI-1832184), 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.