Experiment: 1S9L

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D NOESY	1.80 mM, 5'-((TLN)P(LCG)P(LCG)P(LCG)P(TLN))-3', 10 mM KH2PO4, 70 mM KCl, 0.2 mM EDTA	H2O/D2O 9:1		7.0	ambient	300
2	2D NOESY	1.80 mM, 5'-((TLN)P(LCG)P(LCG)P(LCG)P(TLN))-3', 10 mM KH2PO4, 70 mM KCl, 0.2 mM EDTA	D2O		7.0	ambient	300
3	2D TOCSY	1.80 mM, 5'-((TLN)P(LCG)P(LCG)P(LCG)P(TLN))-3', 10 mM KH2PO4, 70 mM KCl, 0.2 mM EDTA	D2O		7.0	ambient	300
4	1H-31P 2D COSY	1.80 mM, 5'-((TLN)P(LCG)P(LCG)P(LCG)P(TLN))-3', 10 mM KH2PO4, 70 mM KCl, 0.2 mM EDTA	D2O		7.0	ambient	300

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

NMR Refinement
Method	Details	Software
torsion angle dynamics	292 (73 per strand) NOE-derived distance constraints, 48 hydrogen bonds constraints, 36 (9 per strand) dihedral angle restraints. The 20 structures with the lowest CYANA target functions were subjected energy minimization (with no angle constraints) using the conjugate gradient method and the CVFF force field	UXNMR

NMR Ensemble Information
Conformer Selection Criteria	target function
Conformers Calculated Total Number	20
Conformers Submitted Total Number	20
Representative Model	1 (lowest energy)

Additional NMR Experimental Information
Details	This structure was determined using standard 2D homonuclear techniques

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	collection	UXNMR	970101	Bruker
2	collection	VNMR	6.1/C	Varian
3	processing	Felix	98	Accelrys
4	structure solution	CYANA	1.0.6	Guentert
5	refinement	Discover	98	Accelrys

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.