1NQ4

Solution Structure of Oxytetracycline Acyl Carrier Protein

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D NOESY	2mM otc ACP U-15N; 20mM acetate buffer; 90% H2O, 10% D2O	90% H2O/10% D2O	0.15	5.3	ambient	298
2	2D TOCSY	2mM otc ACP U-15N; 20mM acetate buffer; 90% H2O, 10% D2O	90% H2O/10% D2O	0.15	5.3	ambient	298
3	3D_15N-separated_NOESY	2mM otc ACP U-15N; 20mM acetate buffer; 90% H2O, 10% D2O	90% H2O/10% D2O	0.15	5.3	ambient	298
4	DQF-COSY	2mM otc ACP U-15N; 20mM acetate buffer; 90% H2O, 10% D2O	90% H2O/10% D2O	0.15	5.3	ambient	298
5	HNHA	2mM otc ACP U-15N; 20mM acetate buffer; 90% H2O, 10% D2O	90% H2O/10% D2O	0.15	5.3	ambient	298
6	1H-15N HSQC	2mM otc ACP U-15N; 20mM acetate buffer; 90% H2O, 10% D2O	90% H2O/10% D2O	0.15	5.3	ambient	298
7	3D_15N-separated_TOCSY	2mM otc ACP U-15N; 20mM acetate buffer; 90% H2O, 10% D2O	90% H2O/10% D2O	0.15	5.3	ambient	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Varian	INOVA	600

NMR Refinement
Method	Details	Software
simulated annealing	structures are based on a total of 1131 restraints, 1054 are NOE-derived distance constraints, 77 dihedral angle restraints,76 distance restraints from hydrogen bonds	NMRPipe

NMR Ensemble Information
Conformer Selection Criteria	low energy conformers with no NOE violations exceeding 0.3A
Conformers Calculated Total Number	60
Conformers Submitted Total Number	28
Representative Model	1 (closest to the average)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	processing	NMRPipe		Delaglio
2	data analysis	PIPP		Dan Garrett
3	structure solution	X-PLOR		Alex T Brunger
4	refinement	X-PLOR		Alex T Brunger

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.