Experiment: 7E42

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	0.5 mM [U-100% 13C; U-100% 15N] acyl carrier protein, 25 mM MES, 5 mM calcium chloride, 5 mM DTT, 0.02 % sodium azide	90% H2O/10% D2O	15 mM	6.1	1 atm	298	Bruker AVANCE II 900
2	3D HNCO	0.5 mM [U-100% 13C; U-100% 15N] acyl carrier protein, 25 mM MES, 5 mM calcium chloride, 5 mM DTT, 0.02 % sodium azide	90% H2O/10% D2O	15 mM	6.1	1 atm	298	Bruker AVANCE II 900
3	3D HNCACB	0.5 mM [U-100% 13C; U-100% 15N] acyl carrier protein, 25 mM MES, 5 mM calcium chloride, 5 mM DTT, 0.02 % sodium azide	90% H2O/10% D2O	15 mM	6.1	1 atm	298	Bruker AVANCE II 900
4	3D CBCA(CO)NH	0.5 mM [U-100% 13C; U-100% 15N] acyl carrier protein, 25 mM MES, 5 mM calcium chloride, 5 mM DTT, 0.02 % sodium azide	90% H2O/10% D2O	15 mM	6.1	1 atm	298	Bruker AVANCE II 900
5	3D HBHA(CO)NH	0.5 mM [U-100% 13C; U-100% 15N] acyl carrier protein, 25 mM MES, 5 mM calcium chloride, 5 mM DTT, 0.02 % sodium azide	90% H2O/10% D2O	15 mM	6.1	1 atm	298	Bruker AVANCE II 900
6	3D H(CCO)NH	0.5 mM [U-100% 13C; U-100% 15N] acyl carrier protein, 25 mM MES, 5 mM calcium chloride, 5 mM DTT, 0.02 % sodium azide	90% H2O/10% D2O	15 mM	6.1	1 atm	298	Bruker AVANCE II 900
7	3D C(CO)NH	0.5 mM [U-100% 13C; U-100% 15N] acyl carrier protein, 25 mM MES, 5 mM calcium chloride, 5 mM DTT, 0.02 % sodium azide	90% H2O/10% D2O	15 mM	6.1	1 atm	298	Bruker AVANCE II 900
8	2D 1H-1H NOESY	0.5 mM acyl carrier protein, 25 mM MES, 5 mM calcium chloride, 5 mM DTT, 0.02 % sodium azide	90% H2O/10% D2O	15 mM	6.1	1 atm	298	Bruker AVANCE II 900
9	3D 1H-15N NOESY	0.5 mM [U-100% 15N] acyl carrier protein, 25 mM MES, 5 mM calcium chloride, 5 mM DTT, 0.02 % sodium azide	90% H2O/10% D2O	15 mM	6.1	1 atm	298	Bruker AVANCE II 900
10	3D 1H-13C NOESY	0.5 mM [U-100% 13C; U-100% 15N] acyl carrier protein, 25 mM MES, 5 mM calcium chloride, 5 mM DTT, 0.02 % sodium azide	90% H2O/10% D2O	15 mM	6.1	1 atm	298	Bruker AVANCE II 900
11	2D HSQC-DSSE(IPAP)	0.5 mM [U-100% 15N] acyl carrier protein, 25 mM MES, 5 mM calcium chloride, 5 mM DTT, 0.02 % sodium azide	90% H2O/10% D2O	15 mM	6.1	1 atm	298	Bruker AVANCE III HD 700
12	2D HSQC-DSSE(IPAP)	0.5 mM [U-100% 15N] acyl carrier protein, 25 mM MES, 5 mM calcium chloride, 5 mM DTT, 0.02 % sodium azide	90% H2O/10% D2O	15 mM	6.1	1 atm	298	Bruker AVANCE III HD 700

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE II	900
2	Bruker	AVANCE III HD	700

NMR Refinement
Method	Details	Software
na		X-PLOR NIH

NMR Ensemble Information
Conformer Selection Criteria	all calculated structures submitted
Conformers Calculated Total Number	20
Conformers Submitted Total Number	20
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	refinement	X-PLOR NIH		Schwieters, Kuszewski, Tjandra and Clore
2	structure calculation	X-PLOR NIH		Schwieters, Kuszewski, Tjandra and Clore
3	structure calculation	PONDEROSA-C/S		Lee, Stark and Markley
4	chemical shift assignment	NMRFAM-SPARKY		Lee, Tonelli and Markley
5	peak picking	NMRFAM-SPARKY		Lee, Tonelli and Markley
6	processing	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
7	collection	TopSpin		Bruker Biospin

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.