2N3S

NMR Assignments and structure of Translation initiation factor IF-1 from Burkholderia thailandensis E264.

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	1.2 mM [U-95% 13C; U-95% 15N] Translation initiation factor IF	95% H2O/5% D2O		6.0	ambient	298
2	2D 1H-13C HSQC	1.2 mM [U-95% 13C; U-95% 15N] Translation initiation factor IF	95% H2O/5% D2O		6.0	ambient	298
3	3D CBCA(CO)NH	1.2 mM [U-95% 13C; U-95% 15N] Translation initiation factor IF	95% H2O/5% D2O		6.0	ambient	298
4	3D HNCO	1.2 mM [U-95% 13C; U-95% 15N] Translation initiation factor IF	95% H2O/5% D2O		6.0	ambient	298
5	3D HNCACB	1.2 mM [U-95% 13C; U-95% 15N] Translation initiation factor IF	95% H2O/5% D2O		6.0	ambient	298
6	3D HBHA(CO)NH	1.2 mM [U-95% 13C; U-95% 15N] Translation initiation factor IF	95% H2O/5% D2O		6.0	ambient	298
7	3D HCCH-TOCSY	1.2 mM [U-95% 13C; U-95% 15N] Translation initiation factor IF	95% H2O/5% D2O		6.0	ambient	298
8	3D 1H-15N NOESY	1.2 mM [U-95% 13C; U-95% 15N] Translation initiation factor IF	95% H2O/5% D2O		6.0	ambient	298
9	3D 1H-13C NOESY	1.2 mM [U-95% 13C; U-95% 15N] Translation initiation factor IF	95% H2O/5% D2O		6.0	ambient	298

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

NMR Refinement
Method	Details	Software
torsion angle dynamics		TopSpin

NMR Ensemble Information
Conformer Selection Criteria	target function
Conformers Calculated Total Number	200
Conformers Submitted Total Number	10
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	collection	TopSpin		Bruker Biospin
2	processing	TopSpin		Bruker Biospin
3	chemical shift assignment	CCPNMR		CCPN
4	data analysis	CCPNMR		CCPN
5	peak picking	CCPNMR		CCPN
6	data analysis	TALOS		Cornilescu, Delaglio and Bax
7	structure solution	TALOS		Cornilescu, Delaglio and Bax
8	geometry optimization	CYANA		Guntert, Mumenthaler and Wuthrich
9	refinement	CYANA		Guntert, Mumenthaler and Wuthrich
10	structure solution	CYANA		Guntert, Mumenthaler and Wuthrich

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.