Experiment: 2JUF

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	25 mM TRIS, 250 mM sodium chloride, 90 % H2O, 0.5 mM PMSF, 1 mM Benzamidine, 10 % D2O, 55 mM H2O	90% H2O/10% D2O	0.25	7.4	ambient	298.15
2	2D 1H-13C HSQC	25 mM TRIS, 250 mM sodium chloride, 90 % H2O, 0.5 mM PMSF, 1 mM Benzamidine, 10 % D2O, 55 mM H2O	90% H2O/10% D2O	0.25	7.4	ambient	298.15
3	3D HNCACB	25 mM TRIS, 250 mM sodium chloride, 90 % H2O, 0.5 mM PMSF, 1 mM Benzamidine, 10 % D2O, 55 mM H2O	90% H2O/10% D2O	0.25	7.4	ambient	298.15
4	3D CBCA(CO)NH	25 mM TRIS, 250 mM sodium chloride, 90 % H2O, 0.5 mM PMSF, 1 mM Benzamidine, 10 % D2O, 55 mM H2O	90% H2O/10% D2O	0.25	7.4	ambient	298.15
5	3D Cc(CO)NH-TOCSY	25 mM TRIS, 250 mM sodium chloride, 90 % H2O, 0.5 mM PMSF, 1 mM Benzamidine, 10 % D2O, 55 mM H2O	90% H2O/10% D2O	0.25	7.4	ambient	298.15
6	3D 1H-15N NOESY	25 mM TRIS, 250 mM sodium chloride, 90 % H2O, 0.5 mM PMSF, 1 mM Benzamidine, 10 % D2O, 55 mM H2O	90% H2O/10% D2O	0.25	7.4	ambient	298.15
7	3D 1H-13C NOESY	25 mM TRIS, 250 mM sodium chloride, 90 % H2O, 0.5 mM PMSF, 1 mM Benzamidine, 10 % D2O, 55 mM H2O	90% H2O/10% D2O	0.25	7.4	ambient	298.15
8	3D HCCH-TOCSY	25 mM TRIS, 250 mM sodium chloride, 90 % H2O, 0.5 mM PMSF, 1 mM Benzamidine, 10 % D2O, 55 mM H2O	90% H2O/10% D2O	0.25	7.4	ambient	298.15
9	3D HNCO	25 mM TRIS, 250 mM sodium chloride, 90 % H2O, 0.5 mM PMSF, 1 mM Benzamidine, 10 % D2O, 55 mM H2O	90% H2O/10% D2O	0.25	7.4	ambient	298.15
10	3D HBHA(CO)NH	25 mM TRIS, 250 mM sodium chloride, 90 % H2O, 0.5 mM PMSF, 1 mM Benzamidine, 10 % D2O, 55 mM H2O	90% H2O/10% D2O	0.25	7.4	ambient	298.15
11	Hc(CO)NH-TOCSY	25 mM TRIS, 250 mM sodium chloride, 90 % H2O, 0.5 mM PMSF, 1 mM Benzamidine, 10 % D2O, 55 mM H2O	90% H2O/10% D2O	0.25	7.4	ambient	298.15

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE	800
2	Bruker	AVANCE	600
3	Varian	INOVA	500

NMR Refinement
Method	Details	Software
molecular dynamics		Sparky

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

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	data analysis	Sparky	3.110	Goddard
2	refinement	CNS	1.1	Brunger, Adams, Clore, Gros, Nilges and Read
3	structure solution	CYANA	2.1	Guntert, Mumenthaler and Wuthrich
4	processing	NMRPipe	2.3	Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax

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.