2AFD

Solution Structure of Asl1650, an Acyl Carrier Protein from Anabaena sp. PCC 7120 with a Variant Phosphopantetheinylation-Site Sequence

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	3D_13C-separated_NOESY	2mM Asl1650 U-15N,13C; 20mM phosphate buffer, pH 6.0, 250mM NaCl, 2mM NaN3	90% H2O/10% D2O	250 mM NaCl	6.0	ambient	303
2	3D_15N-separated_NOESY	2mM Asl1650 U-15N; 20mM phosphate buffer, pH 6.0, 250mM NaCl, 2mM NaN3, 90% H2O, 10% D2O	90% H2O/10% D2O	250 mM NaCl	6.0	ambient	303
3	2D NOESY	2mM Asl1650; 20mM phosphate buffer, pH 6.0, 250mM NaCl, 2mM NaN3	99% D2O	250 mM NaCl	6.0	ambient	303

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE	900
2	Bruker	AVANCE	600
3	Bruker	AVANCE	500

NMR Refinement
Method	Details	Software
torsion angle dynamics	automated NOESY peak picking, automated NOE assignment	ATNOS

NMR Ensemble Information
Conformer Selection Criteria	target function
Conformers Calculated Total Number	100
Conformers Submitted Total Number	20
Representative Model	5 (closest to the average)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	structure solution	ATNOS	1	Herrmann T, Guntert P, Wuthrich K
2	structure solution	CANDID	1	Herrmann T, Guntert P, Wuthrich K
3	structure solution	DYANA	6.01	Guntert P, Mumenthaler C, Wuthrich K
4	refinement	OPALp	1	Luginbuhl P, Guntert P, Billeter M, Wuthrich K

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.