2LPK

Solution NMR of the specialized apo-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	1.0 mM [U-100% 13C; U-100% 15N] protein, 20 mM MES, 200 mM sodium chloride, 5 mM calcium chloride, 0.02 % sodium azide, 10 mM DTT, 5 uM DSS	90% H2O/10% D2O		6.5	ambient	298
2	2D 1H-13C HSQC aliphatic	1.0 mM [U-100% 13C; U-100% 15N] protein, 20 mM MES, 200 mM sodium chloride, 5 mM calcium chloride, 0.02 % sodium azide, 10 mM DTT, 5 uM DSS	90% H2O/10% D2O		6.5	ambient	298
3	2D 1H-13C HSQC aromatic	1.0 mM [U-100% 13C; U-100% 15N] protein, 20 mM MES, 200 mM sodium chloride, 5 mM calcium chloride, 0.02 % sodium azide, 10 mM DTT, 5 uM DSS	90% H2O/10% D2O		6.5	ambient	298
4	2D 1H-15N HSQC	1.0 mM [U-100% 13C; U-100% 15N] protein, 20 mM MES, 200 mM sodium chloride, 5 mM calcium chloride, 0.02 % sodium azide, 10 mM DTT, 5 uM DSS	100% D2O		6.5	ambient	298
5	3D 1H-15N NOESY	1.0 mM [U-100% 13C; U-100% 15N] protein, 20 mM MES, 200 mM sodium chloride, 5 mM calcium chloride, 0.02 % sodium azide, 10 mM DTT, 5 uM DSS	90% H2O/10% D2O		6.5	ambient	298
6	3D 1H-13C NOESY_aliph	1.0 mM [U-100% 13C; U-100% 15N] protein, 20 mM MES, 200 mM sodium chloride, 5 mM calcium chloride, 0.02 % sodium azide, 10 mM DTT, 5 uM DSS	90% H2O/10% D2O		6.5	ambient	298
7	3D 1H-13C NOESY_arom	1.0 mM [U-100% 13C; U-100% 15N] protein, 20 mM MES, 200 mM sodium chloride, 5 mM calcium chloride, 0.02 % sodium azide, 10 mM DTT, 5 uM DSS	90% H2O/10% D2O		6.5	ambient	298
8	2D 1H-15N hetNOE	1.0 mM [U-100% 13C; U-100% 15N] protein, 20 mM MES, 200 mM sodium chloride, 5 mM calcium chloride, 0.02 % sodium azide, 10 mM DTT, 5 uM DSS	90% H2O/10% D2O		6.5	ambient	298
9	2D 1H-15N T1	1.0 mM [U-100% 13C; U-100% 15N] protein, 20 mM MES, 200 mM sodium chloride, 5 mM calcium chloride, 0.02 % sodium azide, 10 mM DTT, 5 uM DSS	90% H2O/10% D2O		6.5	ambient	298
10	2D 1H-15N T2	1.0 mM [U-100% 13C; U-100% 15N] protein, 20 mM MES, 200 mM sodium chloride, 5 mM calcium chloride, 0.02 % sodium azide, 10 mM DTT, 5 uM DSS	90% H2O/10% D2O		6.5	ambient	298
11	1D 15N T1	1.0 mM [U-100% 13C; U-100% 15N] protein, 20 mM MES, 200 mM sodium chloride, 5 mM calcium chloride, 0.02 % sodium azide, 10 mM DTT, 5 uM DSS	90% H2O/10% D2O		6.5	ambient	298
12	1D 15N T2	1.0 mM [U-100% 13C; U-100% 15N] protein, 20 mM MES, 200 mM sodium chloride, 5 mM calcium chloride, 0.02 % sodium azide, 10 mM DTT, 5 uM DSS	90% H2O/10% D2O		6.5	ambient	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Varian	INOVA	600
2	Bruker	AVANCE III	850
3	Bruker	AVANCE III	600

NMR Refinement
Method	Details	Software
simulated annealing	CNS water refinement + RDCs	NMRPipe

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	processing	NMRPipe	2008	Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
2	collection	VNMR	6.1C	Varian
3	collection	TopSpin	2.1.4	Bruker Biospin
4	refinement	CNS	1.3	Brunger, Adams, Clore, Gros, Nilges and Read
5	data analysis	Sparky	3.113	Goddard
6	refinement	PSVS	1.4	Bhattacharya and Montelione
7	structure solution	PdbStat	5.4	(PdbStat)-Roberto Tejero and Gaetano T. Montelione
8	structure solution	CYANA__3.0	3.0	Guntert, Mumenthaler and Wuthrich
9	refinement	FMCGUI		Alex Lemak, University of Toronto
10	refinement	PALES	pales_linux	Zweckstetter

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.