2LOL

NMR structure of an acyl-carrier protein from Rickettsia prowazekii, Seattle Structural Genomics Center for Infectious Disease (SSGCID)

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	1.7 mM [U-98% 13C; U-98% 15N] acyl carrier protein	90% H2O/10% D2O		7	ambient	298
2	2D 1H-13C HSQC	1.7 mM [U-98% 13C; U-98% 15N] acyl carrier protein	90% H2O/10% D2O		7	ambient	298
3	3D CBCA(CO)NH	1.7 mM [U-98% 13C; U-98% 15N] acyl carrier protein	90% H2O/10% D2O		7	ambient	298
4	3D HNCACB	1.7 mM [U-98% 13C; U-98% 15N] acyl carrier protein	90% H2O/10% D2O		7	ambient	298
5	3D HNCO	1.7 mM [U-98% 13C; U-98% 15N] acyl carrier protein	90% H2O/10% D2O		7	ambient	298
6	3D HBHA(CO)NH	1.7 mM [U-98% 13C; U-98% 15N] acyl carrier protein	90% H2O/10% D2O		7	ambient	298
7	3D 1H-15N NOESY	1.7 mM [U-98% 13C; U-98% 15N] acyl carrier protein	90% H2O/10% D2O		7	ambient	298
8	3D 1H-13C NOESY	1.7 mM [U-98% 13C; U-98% 15N] acyl carrier protein	90% H2O/10% D2O		7	ambient	298
9	3D HNHA	1.7 mM [U-98% 13C; U-98% 15N] acyl carrier protein	90% H2O/10% D2O		7	ambient	298
10	3D HCCH-COSY	1.7 mM [U-98% 13C; U-98% 15N] acyl carrier protein	90% H2O/10% D2O		7	ambient	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AMX	500
2	Bruker	AVANCE	600

NMR Refinement
Method	Details	Software
torsion angle dynamics		TopSpin

NMR Ensemble Information
Conformer Selection Criteria	structures with the least restraint violations
Conformers Calculated Total Number	200
Conformers Submitted Total Number	10
Representative Model	1 (fewest violations)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	collection	TopSpin	2.1	Bruker Biospin
2	processing	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
3	data analysis	CCPNMR		CCPN
4	chemical shift assignment	CCPNMR		CCPN
5	peak picking	CCPNMR		CCPN
6	structure solution	CYANA		Guntert, Mumenthaler and Wuthrich
7	refinement	CYANA		Guntert, Mumenthaler and Wuthrich

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.