2KZ4

Solution structure of protein SF1141 from Shigella flexneri 2a, Northeast structural genomics consortium (NESG) target SFT2

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	3D HNCO	0.5 mM [U-13C; U-15N] sf1141, 10 mM TRIS, 500 mM sodium chloride, 10 uM ZnSO4, 10 mM DTT, 0.01 % NaN3, 10 mM benzamidine, 10 % D2O	90% H2O/10% D2O	500	7.7	ambient	298
2	3D HNCA	0.5 mM [U-13C; U-15N] sf1141, 10 mM TRIS, 500 mM sodium chloride, 10 uM ZnSO4, 10 mM DTT, 0.01 % NaN3, 10 mM benzamidine, 10 % D2O	90% H2O/10% D2O	500	7.7	ambient	298
3	3D CBCA(CO)NH	0.5 mM [U-13C; U-15N] sf1141, 10 mM TRIS, 500 mM sodium chloride, 10 uM ZnSO4, 10 mM DTT, 0.01 % NaN3, 10 mM benzamidine, 10 % D2O	90% H2O/10% D2O	500	7.7	ambient	298
4	3D HBHA(CO)NH	0.5 mM [U-13C; U-15N] sf1141, 10 mM TRIS, 500 mM sodium chloride, 10 uM ZnSO4, 10 mM DTT, 0.01 % NaN3, 10 mM benzamidine, 10 % D2O	90% H2O/10% D2O	500	7.7	ambient	298
5	3D HCCH-TOCSY	0.5 mM [U-13C; U-15N] sf1141, 10 mM TRIS, 500 mM sodium chloride, 10 uM ZnSO4, 10 mM DTT, 0.01 % NaN3, 10 mM benzamidine, 10 % D2O	90% H2O/10% D2O	500	7.7	ambient	298
6	3D HCCH-TOCSY	0.5 mM [U-13C; U-15N] sf1141, 10 mM TRIS, 500 mM sodium chloride, 10 uM ZnSO4, 10 mM DTT, 0.01 % NaN3, 10 mM benzamidine, 10 % D2O	90% H2O/10% D2O	500	7.7	ambient	298
7	3D 1H-15N NOESY	0.5 mM [U-13C; U-15N] sf1141, 10 mM TRIS, 500 mM sodium chloride, 10 uM ZnSO4, 10 mM DTT, 0.01 % NaN3, 10 mM benzamidine, 10 % D2O	90% H2O/10% D2O	500	7.7	ambient	298
8	3D 1H-13C NOESY	0.5 mM [U-13C; U-15N] sf1141, 10 mM TRIS, 500 mM sodium chloride, 10 uM ZnSO4, 10 mM DTT, 0.01 % NaN3, 10 mM benzamidine, 10 % D2O	90% H2O/10% D2O	500	7.7	ambient	298
9	3D 1H-13C_arom NOESY	0.5 mM [U-13C; U-15N] sf1141, 10 mM TRIS, 500 mM sodium chloride, 10 uM ZnSO4, 10 mM DTT, 0.01 % NaN3, 10 mM benzamidine, 10 % D2O	90% H2O/10% D2O	500	7.7	ambient	298
10	2D 1H-15N HSQC (IPAP)	0.5 mM [U-13C; U-15N] sf1141, 10 mM TRIS, 500 mM sodium chloride, 10 uM ZnSO4, 10 mM DTT, 0.01 % NaN3, 10 mM benzamidine, 10 % D2O	90% H2O/10% D2O	500	7.7	ambient	298

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

NMR Refinement
Method	Details	Software
restrained molecular dynamics		NMRPipe

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	processing	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
2	peak picking	Sparky		Goddard
3	chemical shift assignment	FMC		Lemak, Steren, Llinas, Arrowsmith
4	data analysis	TALOS		Cornilescu, Delaglio and Bax
5	structure solution	CYANA		Guntert, Mumenthaler and Wuthrich
6	refinement	CNSSOLVE		Brunger, Adams, Clore, Gros, Nilges and Read

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.