Experiment: 5N7Y

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	1 mM [U-100% 13C; U-100% 15N] CsfB-labelled	90% H2O/10% D2O	250 mM	7.5	1 atm	298	Bruker AVANCE 700
2	2D 1H-13C HSQC	1 mM [U-100% 13C; U-100% 15N] CsfB-labelled	90% H2O/10% D2O	250 mM	7.5	1 atm	298	Bruker AVANCE 700
3	3D CBCA(CO)NH	1 mM [U-100% 13C; U-100% 15N] CsfB-labelled	90% H2O/10% D2O	250 mM	7.5	1 atm	298	Bruker AVANCE 700
4	3D HNCACB	1 mM [U-100% 13C; U-100% 15N] CsfB-labelled	90% H2O/10% D2O	250 mM	7.5	1 atm	298	Bruker AVANCE 700
5	3D HBHA(CO)NH	1 mM [U-100% 13C; U-100% 15N] CsfB-labelled	90% H2O/10% D2O	250 mM	7.5	1 atm	298	Bruker AVANCE 700
6	3D HNCO	1 mM [U-100% 13C; U-100% 15N] CsfB-labelled	90% H2O/10% D2O	250 mM	7.5	1 atm	298	Bruker AVANCE 700
7	3D HCCH-TOCSY	1 mM [U-100% 13C; U-100% 15N] CsfB-labelled	90% H2O/10% D2O	250 mM	7.5	1 atm	298	Bruker AVANCE 700
8	3D 1H-15N NOESY	1 mM [U-100% 13C; U-100% 15N] CsfB-labelled	90% H2O/10% D2O	250 mM	7.5	1 atm	298	Bruker AVANCE 700
9	3D 1H-13C NOESY aliphatic	1 mM [U-100% 13C; U-100% 15N] CsfB-labelled	90% H2O/10% D2O	250 mM	7.5	1 atm	298	Bruker AVANCE 700
11	3D 1H-13C NOESY aromatic	1 mM [U-100% 13C; U-100% 15N] CsfB-labelled	90% H2O/10% D2O	250 mM	7.5	1 atm	298	Bruker AVANCE 700
10	3D filtered/edited 1H-13C NOESY aliphatic	0.5 mM [U-100% 13C; U-100% 15N] CsfB-labelled, 0.5 mM CsfB	90% H2O/10% D2O	250 mM	7.5	1 atm	298	Bruker AVANCE 950

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE	700
2	Bruker	AVANCE	950

NMR Refinement
Method	Details	Software
torsion angle dynamics		ARIA

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	200
Conformers Submitted Total Number	20
Representative Model	1 (medoid)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	collection	TopSpin		Bruker Biospin
2	processing	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
3	chemical shift assignment	CcpNmr Analysis	2.4	CCPN
4	structure calculation	ARIA	2.3	Linge, O'Donoghue and Nilges
5	refinement	ARIA	2.3	Linge, O'Donoghue and Nilges
6	data analysis	TALOS	+	Cornilescu, Delaglio and Bax

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), 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.