Experiment: 2JNV

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	20 mM sodium phosphate, 150 mM sodium chloride, 0.02 w/v DSS, 10 % D2O, 10 mM DTT, 0.6 mM [U-98% 13C; U-98% 15N] OsNifU1A domain I (73-153)	90% H2O/10% D2O	150	7.5	ambient	298
2	2D 1H-13C HSQC	20 mM sodium phosphate, 150 mM sodium chloride, 0.02 w/v DSS, 10 % D2O, 10 mM DTT, 0.6 mM [U-98% 13C; U-98% 15N] OsNifU1A domain I (73-153)	90% H2O/10% D2O	150	7.5	ambient	298
3	3D HNCO	20 mM sodium phosphate, 150 mM sodium chloride, 0.02 w/v DSS, 10 % D2O, 10 mM DTT, 0.6 mM [U-98% 13C; U-98% 15N] OsNifU1A domain I (73-153)	90% H2O/10% D2O	150	7.5	ambient	298
4	3D HNCA	20 mM sodium phosphate, 150 mM sodium chloride, 0.02 w/v DSS, 10 % D2O, 10 mM DTT, 0.6 mM [U-98% 13C; U-98% 15N] OsNifU1A domain I (73-153)	90% H2O/10% D2O	150	7.5	ambient	298
5	3D HN(CO)CA	20 mM sodium phosphate, 150 mM sodium chloride, 0.02 w/v DSS, 10 % D2O, 10 mM DTT, 0.6 mM [U-98% 13C; U-98% 15N] OsNifU1A domain I (73-153)	90% H2O/10% D2O	150	7.5	ambient	298
6	3D HNCACB	20 mM sodium phosphate, 150 mM sodium chloride, 0.02 w/v DSS, 10 % D2O, 10 mM DTT, 0.6 mM [U-98% 13C; U-98% 15N] OsNifU1A domain I (73-153)	90% H2O/10% D2O	150	7.5	ambient	298
7	3D CBCA(CO)NH	20 mM sodium phosphate, 150 mM sodium chloride, 0.02 w/v DSS, 10 % D2O, 10 mM DTT, 0.6 mM [U-98% 13C; U-98% 15N] OsNifU1A domain I (73-153)	90% H2O/10% D2O	150	7.5	ambient	298
8	3D HN(CA)HA	20 mM sodium phosphate, 150 mM sodium chloride, 0.02 w/v DSS, 10 % D2O, 10 mM DTT, 0.6 mM [U-98% 13C; U-98% 15N] OsNifU1A domain I (73-153)	90% H2O/10% D2O	150	7.5	ambient	298
9	3D HBHA(CO)NH	20 mM sodium phosphate, 150 mM sodium chloride, 0.02 w/v DSS, 10 % D2O, 10 mM DTT, 0.6 mM [U-98% 13C; U-98% 15N] OsNifU1A domain I (73-153)	90% H2O/10% D2O	150	7.5	ambient	298
10	3D CCH-TOCSY	20 mM sodium phosphate, 150 mM sodium chloride, 0.02 w/v DSS, 10 % D2O, 10 mM DTT, 0.6 mM [U-98% 13C; U-98% 15N] OsNifU1A domain I (73-153)	90% H2O/10% D2O	150	7.5	ambient	298
11	3D HCCH-TOCSY	20 mM sodium phosphate, 150 mM sodium chloride, 0.02 w/v DSS, 10 % D2O, 10 mM DTT, 0.6 mM [U-98% 13C; U-98% 15N] OsNifU1A domain I (73-153)	90% H2O/10% D2O	150	7.5	ambient	298
12	2D HbCbCgCdHd	20 mM sodium phosphate, 150 mM sodium chloride, 0.02 w/v DSS, 10 % D2O, 10 mM DTT, 0.6 mM [U-98% 13C; U-98% 15N] OsNifU1A domain I (73-153)	90% H2O/10% D2O	150	7.5	ambient	298
13	2D HbCbCgCdCeHe	20 mM sodium phosphate, 150 mM sodium chloride, 0.02 w/v DSS, 10 % D2O, 10 mM DTT, 0.6 mM [U-98% 13C; U-98% 15N] OsNifU1A domain I (73-153)	90% H2O/10% D2O	150	7.5	ambient	298
14	2D 1H-15N HSQC	20 mM sodium phosphate, 150 mM sodium chloride, 0.02 w/v DSS, 10 % D2O, 10 mM DTT, 0.6 mM [U-98% 13C; U-98% 15N] OsNifU1A domain I (73-153)	90% H2O/10% D2O	150	7.0	ambient	298
15	2D 1H-13C HSQC	20 mM sodium phosphate, 150 mM sodium chloride, 0.02 w/v DSS, 10 % D2O, 10 mM DTT, 0.6 mM [U-98% 13C; U-98% 15N] OsNifU1A domain I (73-153)	90% H2O/10% D2O	150	7.0	ambient	298
16	3D 1H-15N NOESY	20 mM sodium phosphate, 150 mM sodium chloride, 0.02 w/v DSS, 10 % D2O, 10 mM DTT, 0.6 mM [U-98% 13C; U-98% 15N] OsNifU1A domain I (73-153)	90% H2O/10% D2O	150	7.0	ambient	298
17	3D 1H-13C NOESY	20 mM sodium phosphate, 150 mM sodium chloride, 0.02 w/v DSS, 10 % D2O, 10 mM DTT, 0.6 mM [U-98% 13C; U-98% 15N] OsNifU1A domain I (73-153)	90% H2O/10% D2O	150	7.0	ambient	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Varian	INOVA	600
2	Varian	INOVA	800

NMR Refinement
Method	Details	Software
DGSA-distance geometry simulated annealing, torsion angle dynamics		CYANA

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	structure solution	CYANA	2.1	Guntert, Mumenthaler and Wuthrich
2	data analysis	Olivia	1.13.1	Yokochi, Sekiguchi and Inagaki
3	chemical shift assignment	Olivia	1.13.1	Yokochi, Sekiguchi and Inagaki
4	peak picking	Olivia	1.13.1	Yokochi, Sekiguchi and Inagaki
5	collection	VNMR	6.1c	Varian
6	processing	NMRPipe	23	Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
7	refinement	CYANA	2.1	Guntert, Mumenthaler and Wuthrich

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.