Experiment: 2LW3

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	0.2-0.5mM [U-100% 15N] MmpS4-4, 2mM DTT-5, 50mM sodium phosphate-6	90% H2O/10% D2O	0.108	7.5	ambient	298
2	2D 1H-13C HSQC	0.2-0.5mM [U-100% 13C; U-100% 15N] MmpS4-1, 2mM DTT-2, 50mM sodium phosphate-3	90% H2O/10% D2O	0.108	7.5	ambient	298
3	3D CBCA(CO)NH	0.2-0.5mM [U-100% 13C; U-100% 15N] MmpS4-1, 2mM DTT-2, 50mM sodium phosphate-3	90% H2O/10% D2O	0.108	7.5	ambient	298
4	3D HNCO	0.2-0.5mM [U-100% 13C; U-100% 15N] MmpS4-1, 2mM DTT-2, 50mM sodium phosphate-3	90% H2O/10% D2O	0.108	7.5	ambient	298
5	3D HNCA	0.2-0.5mM [U-100% 13C; U-100% 15N] MmpS4-1, 2mM DTT-2, 50mM sodium phosphate-3	90% H2O/10% D2O	0.108	7.5	ambient	298
6	3D HNCACB	0.2-0.5mM [U-100% 13C; U-100% 15N] MmpS4-1, 2mM DTT-2, 50mM sodium phosphate-3	90% H2O/10% D2O	0.108	7.5	ambient	298
7	3D HBHA(CO)NH	0.2-0.5mM [U-100% 13C; U-100% 15N] MmpS4-1, 2mM DTT-2, 50mM sodium phosphate-3	90% H2O/10% D2O	0.108	7.5	ambient	298
8	3D H(CCO)NH	0.2-0.5mM [U-100% 13C; U-100% 15N] MmpS4-1, 2mM DTT-2, 50mM sodium phosphate-3	90% H2O/10% D2O	0.108	7.5	ambient	298
9	3D HCCH-TOCSY	0.2-0.5mM [U-100% 13C; U-100% 15N] MmpS4-1, 2mM DTT-2, 50mM sodium phosphate-3	90% H2O/10% D2O	0.108	7.5	ambient	298
10	3D 1H-15N NOESY	0.2-0.5mM [U-100% 15N] MmpS4-4, 2mM DTT-5, 50mM sodium phosphate-6	90% H2O/10% D2O	0.108	7.5	ambient	298
11	3D 1H-13C NOESY	0.2-0.5mM [U-100% 13C; U-100% 15N] MmpS4-7, 2mM DTT-8, 50mM sodium phosphate-9	100% D2O	0.108	7.5	ambient	298
12	3D HCCH-COSY	0.2-0.5mM [U-100% 13C; U-100% 15N] MmpS4-1, 2mM DTT-2, 50mM sodium phosphate-3	90% H2O/10% D2O	0.108	7.5	ambient	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Varian	INOVA	500
2	Varian	INOVA	700
3	Bruker	AVANCE	850

NMR Refinement
Method	Details	Software
simulated annealing		NMRDraw

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	300
Conformers Submitted Total Number	20
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	processing	NMRDraw		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
2	chemical shift assignment	NMRView		Johnson, One Moon Scientific
3	peak picking	NMRView		Johnson, One Moon Scientific
4	data analysis	NMRView		Johnson, One Moon Scientific
5	peak picking	Sparky		Goddard
6	data analysis	Sparky		Goddard
7	structure solution	X-PLOR NIH		Schwieters, Kuszewski, Tjandra and Clore
8	refinement	X-PLOR NIH		Schwieters, Kuszewski, Tjandra and Clore

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.