2FVA | pdb_00002fva

Structure of 18:0-ACP with docked fatty acid

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	3D_15N-separated_NOESY	2 mM protein, 10 mM MES pH 6.1, 100 mM NaCl, 95% H2O / 5% D2O	95% H2O/5% D2O	100 mM NaCl	6.1	1 atm	287
2	3D_13C-separated_NOESY	2 mM protein, 10 mM MES pH 6.1, 100 mM NaCl, 95% H2O / 5% D2O	95% H2O/5% D2O	100 mM NaCl	6.1	1 atm	287
3	f1 filtered NOESY-15N HSQC	2 mM protein, 10 mM MES pH 6.1, 100 mM NaCl, 95% H2O / 5% D2O	95% H2O/5% D2O	100 mM NaCl	6.1	1 atm	287

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	DMX	500
2	Bruker	DMX	600
3	Bruker	DMX	750
4	Varian	INOVA	600

NMR Refinement
Method	Details	Software
Torsion angle dynamics followed by torsion angle dynamics with ambiguous restraints, NOESY restraints, and ramachandran database potentials	Used CYANA for initial structure generation. Docking of the fatty acid (with ramachandran database potentials) was performed in XPLOR-NIH 2.0.12	CYANA

NMR Ensemble Information
Conformer Selection Criteria	structures with lowest energy whose fatty acids form a aligned cluster
Conformers Calculated Total Number	200
Conformers Submitted Total Number	20
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	structure solution	CYANA	2.1
2	refinement	XPLOR-NIH	2.12
3	collection	XwinNMR	2.6
4	collection	VNMR	6.1
5	data analysis	NMRPipe
6	data analysis	Sparky	3.111

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 R01GM157729.