Experiment: 2MJN

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	0.1-0.7 mM [U-99% 13C; U-99% 15N] TIA-1 RRM2,3, 10 mM sodium phosphate, 50 mM sodium chloride, 10 mM DTT, 0.02 % sodium azide	90% H2O/10% D2O	50	6.5	ambient	298
2	2D 1H-13C HSQC	0.1-0.7 mM [U-99% 13C; U-99% 15N] TIA-1 RRM2,3, 10 mM sodium phosphate, 50 mM sodium chloride, 10 mM DTT, 0.02 % sodium azide	90% H2O/10% D2O	50	6.5	ambient	298
3	2D 1H-13C HSQC	0.1-0.5 mM [U-10% 13C] TIA-1 RRM2,3, 10 mM sodium phosphate, 50 mM sodium chloride, 10 mM DTT, 0.02 % sodium azide	90% H2O/10% D2O	50	6.5	ambient	298
4	3D CBCA(CO)NH	0.1-0.7 mM [U-99% 13C; U-99% 15N] TIA-1 RRM2,3, 10 mM sodium phosphate, 50 mM sodium chloride, 10 mM DTT, 0.02 % sodium azide	90% H2O/10% D2O	50	6.5	ambient	298
5	3D HNCO	0.1-0.7 mM [U-99% 13C; U-99% 15N] TIA-1 RRM2,3, 10 mM sodium phosphate, 50 mM sodium chloride, 10 mM DTT, 0.02 % sodium azide	90% H2O/10% D2O	50	6.5	ambient	298
6	3D H(CCO)NH	0.1-0.7 mM [U-99% 13C; U-99% 15N] TIA-1 RRM2,3, 10 mM sodium phosphate, 50 mM sodium chloride, 10 mM DTT, 0.02 % sodium azide	90% H2O/10% D2O	50	6.5	ambient	298
7	3D HCCH-TOCSY	0.1-0.7 mM [U-99% 13C; U-99% 15N] TIA-1 RRM2,3, 10 mM sodium phosphate, 50 mM sodium chloride, 10 mM DTT, 0.02 % sodium azide	90% H2O/10% D2O	50	6.5	ambient	298
8	3D 1H-15N NOESY	0.1-0.7 mM [U-99% 13C; U-99% 15N] TIA-1 RRM2,3, 10 mM sodium phosphate, 50 mM sodium chloride, 10 mM DTT, 0.02 % sodium azide	90% H2O/10% D2O	50	6.5	ambient	298
9	2D 1H-15N HSQC	0.1-0.55 mM [U-99% 15N] TIA-1 RRM2,3, 10 mM sodium phosphate, 50 mM sodium chloride, 10 mM DTT, 0.02 % sodium azide	90% H2O/10% D2O	50	6.5	ambient	298
10	3D 1H-13C NOESY	0.1-0.7 mM [U-99% 13C; U-99% 15N] TIA-1 RRM2,3, 10 mM sodium phosphate, 50 mM sodium chloride, 10 mM DTT, 0.02 % sodium azide	90% H2O/10% D2O	50	6.5	ambient	298
11	3D HNCACB	0.1-0.7 mM [U-99% 13C; U-99% 15N] TIA-1 RRM2,3, 10 mM sodium phosphate, 50 mM sodium chloride, 10 mM DTT, 0.02 % sodium azide	90% H2O/10% D2O	50	6.5	ambient	298
12	3D HBHA(CO)NH	0.1-0.7 mM [U-99% 13C; U-99% 15N] TIA-1 RRM2,3, 10 mM sodium phosphate, 50 mM sodium chloride, 10 mM DTT, 0.02 % sodium azide	90% H2O/10% D2O	50	6.5	ambient	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE	600
2	Bruker	AVANCE	750
3	Bruker	AVANCE	800
4	Bruker	AVANCE	900

NMR Refinement
Method	Details	Software
DGSA-distance geometry simulated annealing		CYANA

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	100
Conformers Submitted Total Number	10
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	structure solution	CYANA		Guntert, Mumenthaler and Wuthrich
2	collection	TopSpin		Bruker Biospin
3	data analysis	TopSpin		Bruker Biospin
4	processing	TopSpin		Bruker Biospin
5	processing	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
6	peak picking	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
7	refinement	X-PLOR NIH		Schwieters, Kuszewski, Tjandra and Clore
8	chemical shift assignment	Sparky		Goddard
9	data analysis	Sparky		Goddard
10	peak picking	Sparky		Goddard
11	chemical shift calculation	TALOS		Cornilescu, Delaglio and Bax
12	data analysis	TALOS		Cornilescu, Delaglio 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.