2KW2

Solution NMR of the specialized acyl carrier protein (RPA2022) from Rhodopseudomonas palustris, Northeast Structural Genomics Consortium Target RpR324

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	1.1 mM [U-100% 13C; U-100% 15N] RpR324, 0.2 M sodium chloride, 10 mM DTT, 5 uM DSS, 0.02 % sodium azide, 20 mM MES, 5 mM calcium chloride	90% H2O/10% D2O		6.5	ambient	298
2	2D 1H-13C HSQC	1.1 mM [U-100% 13C; U-100% 15N] RpR324, 0.2 M sodium chloride, 10 mM DTT, 5 uM DSS, 0.02 % sodium azide, 20 mM MES, 5 mM calcium chloride	90% H2O/10% D2O		6.5	ambient	298
3	3D HNCO	1.1 mM [U-100% 13C; U-100% 15N] RpR324, 0.2 M sodium chloride, 10 mM DTT, 5 uM DSS, 0.02 % sodium azide, 20 mM MES, 5 mM calcium chloride	90% H2O/10% D2O		6.5	ambient	298
4	3D CBCA(CO)NH	1.1 mM [U-100% 13C; U-100% 15N] RpR324, 0.2 M sodium chloride, 10 mM DTT, 5 uM DSS, 0.02 % sodium azide, 20 mM MES, 5 mM calcium chloride	90% H2O/10% D2O		6.5	ambient	298
5	3D HNCACB	1.1 mM [U-100% 13C; U-100% 15N] RpR324, 0.2 M sodium chloride, 10 mM DTT, 5 uM DSS, 0.02 % sodium azide, 20 mM MES, 5 mM calcium chloride	90% H2O/10% D2O		6.5	ambient	298
6	3D 1H-15N NOESY	1.1 mM [U-100% 13C; U-100% 15N] RpR324, 0.2 M sodium chloride, 10 mM DTT, 5 uM DSS, 0.02 % sodium azide, 20 mM MES, 5 mM calcium chloride	90% H2O/10% D2O		6.5	ambient	298
7	3D 1H-13C NOESY	1.1 mM [U-100% 13C; U-100% 15N] RpR324, 0.2 M sodium chloride, 10 mM DTT, 5 uM DSS, 0.02 % sodium azide, 20 mM MES, 5 mM calcium chloride	90% H2O/10% D2O		6.5	ambient	298
8	3D HBHA(CO)NH	1.1 mM [U-100% 13C; U-100% 15N] RpR324, 0.2 M sodium chloride, 10 mM DTT, 5 uM DSS, 0.02 % sodium azide, 20 mM MES, 5 mM calcium chloride	90% H2O/10% D2O		6.5	ambient	298
9	3D HCCH-TOCSY	1.1 mM [U-100% 13C; U-100% 15N] RpR324, 0.2 M sodium chloride, 10 mM DTT, 5 uM DSS, 0.02 % sodium azide, 20 mM MES, 5 mM calcium chloride	90% H2O/10% D2O		6.5	ambient	298
10	3D HCCH-COSY	1.1 mM [U-100% 13C; U-100% 15N] RpR324, 0.2 M sodium chloride, 10 mM DTT, 5 uM DSS, 0.02 % sodium azide, 20 mM MES, 5 mM calcium chloride	90% H2O/10% D2O		6.5	ambient	298
11	3D CCH-TOCSY	1.1 mM [U-100% 13C; U-100% 15N] RpR324, 0.2 M sodium chloride, 10 mM DTT, 5 uM DSS, 0.02 % sodium azide, 20 mM MES, 5 mM calcium chloride	90% H2O/10% D2O		6.5	ambient	298
12	15N T1	1.1 mM [U-100% 13C; U-100% 15N] RpR324, 0.2 M sodium chloride, 10 mM DTT, 5 uM DSS, 0.02 % sodium azide, 20 mM MES, 5 mM calcium chloride	90% H2O/10% D2O		6.5	ambient	298
13	15N T2 CPMG	1.1 mM [U-100% 13C; U-100% 15N] RpR324, 0.2 M sodium chloride, 10 mM DTT, 5 uM DSS, 0.02 % sodium azide, 20 mM MES, 5 mM calcium chloride	90% H2O/10% D2O		6.5	ambient	298

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

NMR Ensemble Information
Conformer Selection Criteria	target function
Conformers Calculated Total Number	100
Conformers Submitted Total Number	20
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	refinement	CNS		Brunger, Adams, Clore, Gros, Nilges and Read
2	structure solution	CNS		Brunger, Adams, Clore, Gros, Nilges and Read
3	geometry optimization	CNS		Brunger, Adams, Clore, Gros, Nilges and Read
4	refinement	CYANA	3.0	Guntert, Mumenthaler and Wuthrich
5	geometry optimization	CYANA	3.0	Guntert, Mumenthaler and Wuthrich
6	structure solution	CYANA	3.0	Guntert, Mumenthaler and Wuthrich
7	processing	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
8	collection	TopSpin		Bruker Biospin
9	collection	VnmrJ		Varian
10	chemical shift assignment	PINE		Bahrami, Markley, Assadi, and Eghbalnia
11	data analysis	Sparky		Goddard
12	geometry optimization	TALOS+		Shen, Cornilescu, Delaglio and Bax
13	geometry optimization	PALES		PALES (Zweckstetter, Bax)
14	geometry optimization	REDCAT		Valafar, Prestegard

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.