Experiment: 2M0U

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	286 uM [U-99% 13C; U-99% 15N] PDZ1, 20 mM TRIS, 150 mM sodium chloride, 0.5 mM DTT, 0.5 mM EDTA, 275 uM CFTR	90% H2O/10% D2O	150	7.5	ambient	288
2	2D 1H-13C HSQC aliphatic	286 uM [U-99% 13C; U-99% 15N] PDZ1, 20 mM TRIS, 150 mM sodium chloride, 0.5 mM DTT, 0.5 mM EDTA, 275 uM CFTR	90% H2O/10% D2O	150	7.5	ambient	288
3	2D 1H-13C HSQC aromatic	286 uM [U-99% 13C; U-99% 15N] PDZ1, 20 mM TRIS, 150 mM sodium chloride, 0.5 mM DTT, 0.5 mM EDTA, 275 uM CFTR	90% H2O/10% D2O	150	7.5	ambient	288
4	3D 1H-15N NOESY	286 uM [U-99% 13C; U-99% 15N] PDZ1, 20 mM TRIS, 150 mM sodium chloride, 0.5 mM DTT, 0.5 mM EDTA, 275 uM CFTR	90% H2O/10% D2O	150	7.5	ambient	288
5	3D 1H-13C NOESY aliphatic	286 uM [U-99% 13C; U-99% 15N] PDZ1, 20 mM TRIS, 150 mM sodium chloride, 0.5 mM DTT, 0.5 mM EDTA, 275 uM CFTR	90% H2O/10% D2O	150	7.5	ambient	288
6	3D 1H-13C NOESY aromatic	286 uM [U-99% 13C; U-99% 15N] PDZ1, 20 mM TRIS, 150 mM sodium chloride, 0.5 mM DTT, 0.5 mM EDTA, 275 uM CFTR	90% H2O/10% D2O	150	7.5	ambient	288
7	3D HNCA	286 uM [U-99% 13C; U-99% 15N] PDZ1, 20 mM TRIS, 150 mM sodium chloride, 0.5 mM DTT, 0.5 mM EDTA, 275 uM CFTR	90% H2O/10% D2O	150	7.5	ambient	288
8	3D CBCA(CO)NH	286 uM [U-99% 13C; U-99% 15N] PDZ1, 20 mM TRIS, 150 mM sodium chloride, 0.5 mM DTT, 0.5 mM EDTA, 275 uM CFTR	90% H2O/10% D2O	150	7.5	ambient	288
9	3D HBHA(CO)NH	286 uM [U-99% 13C; U-99% 15N] PDZ1, 20 mM TRIS, 150 mM sodium chloride, 0.5 mM DTT, 0.5 mM EDTA, 275 uM CFTR	90% H2O/10% D2O	150	7.5	ambient	288
10	3D HNCACB	286 uM [U-99% 13C; U-99% 15N] PDZ1, 20 mM TRIS, 150 mM sodium chloride, 0.5 mM DTT, 0.5 mM EDTA, 275 uM CFTR	90% H2O/10% D2O	150	7.5	ambient	288
11	3D HNCO	286 uM [U-99% 13C; U-99% 15N] PDZ1, 20 mM TRIS, 150 mM sodium chloride, 0.5 mM DTT, 0.5 mM EDTA, 275 uM CFTR	90% H2O/10% D2O	150	7.5	ambient	288
12	3D HCCH-TOCSY	286 uM [U-99% 13C; U-99% 15N] PDZ1, 20 mM TRIS, 150 mM sodium chloride, 0.5 mM DTT, 0.5 mM EDTA, 275 uM CFTR	90% H2O/10% D2O	150	7.5	ambient	288
13	4D 13C,15N NOESY	286 uM [U-99% 13C; U-99% 15N] PDZ1, 20 mM TRIS, 150 mM sodium chloride, 0.5 mM DTT, 0.5 mM EDTA, 275 uM CFTR	90% H2O/10% D2O	150	7.5	ambient	288
14	4D 13C,13C NOESY aliphatic	286 uM [U-99% 13C; U-99% 15N] PDZ1, 20 mM TRIS, 150 mM sodium chloride, 0.5 mM DTT, 0.5 mM EDTA, 275 uM CFTR	90% H2O/10% D2O	150	7.5	ambient	288
15	2D 13C,15N f1,f2-filtered NOESY	286 uM [U-99% 13C; U-99% 15N] PDZ1, 20 mM TRIS, 150 mM sodium chloride, 0.5 mM DTT, 0.5 mM EDTA, 275 uM CFTR	90% H2O/10% D2O	150	7.5	ambient	288
16	2D 13C,15N f2-filtered NOESY	286 uM [U-99% 13C; U-99% 15N] PDZ1, 20 mM TRIS, 150 mM sodium chloride, 0.5 mM DTT, 0.5 mM EDTA, 275 uM CFTR	90% H2O/10% D2O	150	7.5	ambient	288

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE	900
2	Bruker	AVANCE	800
3	Bruker	AVANCE	700
4	Bruker	AVANCE	500

NMR Refinement
Method	Details	Software
simulated annealing		TopSpin

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	1000
Conformers Submitted Total Number	20
Representative Model	1 (fewest violations)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	collection	TopSpin	2.1	Bruker Biospin
2	processing	TopSpin	2.1	Bruker Biospin
3	data analysis	CARA	1.5	Keller and Wuthrich
4	peak picking	CARA	1.5	Keller and Wuthrich
5	structure solution	CYANA	2.1	Guntert, Mumenthaler and Wuthrich
6	refinement	ARIA	2.2	Linge, O'Donoghue and Nilges
7	data analysis	TALOS	1.01	Cornilescu, Delaglio and Bax

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.