1DNY | pdb_00001dny

SOLUTION STRUCTURE OF PCP, A PROTOTYPE FOR THE PEPTIDYL CARRIER DOMAINS OF MODULAR PEPTIDE SYNTHETASES

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D NOESY	1.8 mM PCP; 50 mM Na-phosphate buffer pH 5.05	90% H2O/10% D2O	50 mM Na-Phosphate	5.05	ambient	300
2	2D NOESY	1.8 mM PCP; 50 mM Na-phosphate buffer pH 5.05	100% D2O	50 mM Na-Phosphate	5.05	ambient	300
3	3D_15N-separated_NOESY	1.8 mM PCP U-15N; 50 mM Na-phosphate buffer pH 5.05	90% H2O/10% D2O	50 mM Na-Phosphate	5.05	ambient	300
4	3D_13C-separated_NOESY	1.8 mM PCP U-15N,13C; 50 mM Na-phosphate buffer pH 5.05	100% D2O	50 mM Na-Phosphate	5.05	ambient	300
5	HNHA	1.8 mM PCP U-15N; 50 mM Na-phosphate buffer pH 5.05	90% H2O/10% D2O	50 mM Na-Phosphate	5.05	ambient	300

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

NMR Refinement
Method	Details	Software
simulated annealing	USED DISTANCE CONSTRAINTS: 856; intra-residue: 47; sequential: 287; medium range (2<\|i-j\|<5): 215; long range (\|i-j\|>4): 253; hydrogen bonds (2 restraints per H-bond): 54;DIHEDRAL ANGLE CONSTRAINTS: 104	CC-NMR

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	100
Conformers Submitted Total Number	21
Representative Model	1 (minimized average structure)

Additional NMR Experimental Information
Details	All spectrometers were equipped with triple resonance (1H, 13C, 15N) probeheads and pulsed-field gradient accessories. The structure was determined using triple-resonance NMR techniques. BEST REPRESENTATIVE CONFORMER 1 IN THIS ENSEMBLE is the minimized mean structure of the remaining 20 conformers.

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	refinement	CC-NMR		Cieslar
2	structure solution	X-PLOR	3.1	Brunger

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.