Experiment: 2KOM

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	3D_15N-separated_NOESY	1 mM [U-100% 13C; U-100% 15N] hPar-3 PDZ2, 20 mM sodium phosphate, 50 mM sodium chloride, 90 % H2O, 10 % D2O, 0.02 % sodium azide, 90% H2O, 10% D2O	90% H2O/10% D2O	53	6.5	ambient	298
2	3D_13C-separated_NOESY	1 mM [U-100% 13C; U-100% 15N] hPar-3 PDZ2, 20 mM sodium phosphate, 50 mM sodium chloride, 90 % H2O, 10 % D2O, 0.02 % sodium azide, 90% H2O, 10% D2O	90% H2O/10% D2O	53	6.5	ambient	298
3	3D_13C-separated_NOESY (AROMATIC)	1 mM [U-100% 13C; U-100% 15N] hPar-3 PDZ2, 20 mM sodium phosphate, 50 mM sodium chloride, 90 % H2O, 10 % D2O, 0.02 % sodium azide, 90% H2O, 10% D2O	90% H2O/10% D2O	53	6.5	ambient	298
4	3D HNCO	1 mM [U-100% 13C; U-100% 15N] hPar-3 PDZ2, 20 mM sodium phosphate, 50 mM sodium chloride, 90 % H2O, 10 % D2O, 0.02 % sodium azide, 90% H2O, 10% D2O	90% H2O/10% D2O	53	6.5	ambient	298
5	3D HNCA	1 mM [U-100% 13C; U-100% 15N] hPar-3 PDZ2, 20 mM sodium phosphate, 50 mM sodium chloride, 90 % H2O, 10 % D2O, 0.02 % sodium azide, 90% H2O, 10% D2O	90% H2O/10% D2O	53	6.5	ambient	298
6	3D HNCACB	1 mM [U-100% 13C; U-100% 15N] hPar-3 PDZ2, 20 mM sodium phosphate, 50 mM sodium chloride, 90 % H2O, 10 % D2O, 0.02 % sodium azide, 90% H2O, 10% D2O	90% H2O/10% D2O	53	6.5	ambient	298
7	3D HCCH-TOCSY	1 mM [U-100% 13C; U-100% 15N] hPar-3 PDZ2, 20 mM sodium phosphate, 50 mM sodium chloride, 90 % H2O, 10 % D2O, 0.02 % sodium azide, 90% H2O, 10% D2O	90% H2O/10% D2O	53	6.5	ambient	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE III	500

NMR Refinement
Method	Details	Software
AUTOMATED METHODS WERE USED FOR BACKBONE CHEMICAL SHIFT ASSIGNMENT AND ITERATIVE NOE REFINEMENT. FINAL STRUCTURES WERE OBTAINED BY MOLECULAR DYNAMICS IN EXPLICIT SOLVENT	STRUCTURES ARE BASED ON A TOTAL OF 1318 NOE CONSTRAINTS (351 INTRA, 296 SEQUENTIAL, 178 MEDIUM, AND 520 LONG RANGE) AND 99 PHI AND PSI DIHEDRAL ANGLE CONSTRAINTS.	Xplor-NIH

NMR Ensemble Information
Conformer Selection Criteria	target function
Conformers Calculated Total Number	100
Conformers Submitted Total Number	20
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	refinement	Xplor-NIH	2.9.3	SCHWIETERS,C.D.,KUSZEWSKI,J.J.,TJANDRA,N.,CLORE,G.M.
2	collection	TopSpin	2.1	Bruker
3	processing	NMRPipe	2007	Delagio,F. et al.
4	data analysis	XEASY	1.3	Eccles, C., Guntert, P., Billeter, M., Wuthrich, K.
5	data analysis	GARANT	2.1	C. Bartels
6	structural calculation	CYANA	2.1	Guntert, P.

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.