5HVC

Solution structure of the apo state of the acyl carrier protein from the MLSA2 subunit of the mycolactone polyketide synthase

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	150 mM sodium phosphate, 0.1 mM 333-trimethylsilylpropionate, sodium salt	90% H2O/10% D2O	150 mM	7.5	1 atm	283	Bruker DRX 500
2	3D 15N-TOCSY-HSQC	150 mM sodium phosphate, 0.1 mM 333-trimethylsilylpropionate, sodium salt	90% H2O/10% D2O	150 mM	7.5	1 atm	283	Bruker DRX 500
3	3D 15N-NOESY-HSQC	150 mM sodium phosphate, 0.1 mM 333-trimethylsilylpropionate, sodium salt	90% H2O/10% D2O	150 mM	7.5	1 atm	283	Bruker DRX 500
4	3D HNCA	150 mM sodium phosphate, 0.1 mM 333-trimethylsilylpropionate, sodium salt	90% H2O/10% D2O	150 mM	7.5	1 atm	283	Bruker DRX 500
5	3D HNCACB	150 mM sodium phosphate, 0.1 mM 333-trimethylsilylpropionate, sodium salt	90% H2O/10% D2O	150 mM	7.5	1 atm	283	Bruker DRX 500
8	3D HN(CO)CA	150 mM sodium phosphate, 0.1 mM 333-trimethylsilylpropionate, sodium salt	90% H2O/10% D2O	150 mM	7.5	1 atm	283	Bruker DRX 500
7	3D CBCA(CO)NH	150 mM sodium phosphate, 0.1 mM 333-trimethylsilylpropionate, sodium salt	90% H2O/10% D2O	150 mM	7.5	1 atm	283	Bruker DRX 500
6	3D HCCH-TOCSY	150 mM sodium phosphate, 0.1 mM 333-trimethylsilylpropionate, sodium salt	90% H2O/10% D2O	150 mM	7.5	1 atm	283	Bruker DRX 500
9	3D 13C-NOESY-HSQC	150 mM sodium phosphate, 0.1 mM 333-trimethylsilylpropionate, sodium salt	90% H2O/10% D2O	150 mM	7.5	1 atm	283	Bruker AVANCE 800

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	DRX	500
2	Bruker	AVANCE	800

NMR Refinement
Method	Details	Software
simulated annealing	The structures are based on 2839 distance restraints, no hydrogen bond restraints, and 167 backbone dihedral angle restraints defined using the DANGLE algorithm in CCPN Analysis	ARIA

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	50
Conformers Submitted Total Number	20
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	peak picking	CcpNmr Analysis		CCPN
2	chemical shift assignment	CcpNmr Analysis		CCPN
3	structure calculation	ARIA		Linge, O'Donoghue and Nilges

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.