Experiment: 2JX8

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	3D 1H-15N NOESY	0.6mM [U-15N] hPCIF1 WW domain, 20mM sodium phosphate, 20mM sodium chloride, 1mM [U-2H] DTT, 1mM sodium azide	95% H2O/5% D2O		7.0	ambient	298
2	3D HNHA	0.6mM [U-15N] hPCIF1 WW domain, 20mM sodium phosphate, 20mM sodium chloride, 1mM [U-2H] DTT, 1mM sodium azide	95% H2O/5% D2O		7.0	ambient	298
3	3D 1H-13C NOESY	0.6mM [U-13C; U-15N] hPCIF1 WW domain, 20mM sodium phosphate, 20mM sodium chloride, 1mM [U-2H] DTT, 1mM sodium azide	100% D2O		7.0	ambient	298
4	2D 1H-1H NOESY	0.6mM hPCIF1 WW domain, 20mM sodium phosphate, 20mM sodium chloride, 1mM [U-2H] DTT, 1mM sodium azide	100% D2O		7.0	ambient	298
5	3D HNCA	0.6mM [U-13C; U-15N] hPCIF1 WW domain, 20mM sodium phosphate, 20mM sodium chloride, 1mM [U-2H] DTT, 1mM sodium azide	95% H2O/5% D2O		7.0	ambient	298
6	3D CBCA(CO)NH	0.6mM [U-13C; U-15N] hPCIF1 WW domain, 20mM sodium phosphate, 20mM sodium chloride, 1mM [U-2H] DTT, 1mM sodium azide	95% H2O/5% D2O		7.0	ambient	298
7	3D C(CO)NH	0.6mM [U-13C; U-15N] hPCIF1 WW domain, 20mM sodium phosphate, 20mM sodium chloride, 1mM [U-2H] DTT, 1mM sodium azide	95% H2O/5% D2O		7.0	ambient	298
8	3D HBHA(CO)NH	0.6mM [U-13C; U-15N] hPCIF1 WW domain, 20mM sodium phosphate, 20mM sodium chloride, 1mM [U-2H] DTT, 1mM sodium azide	95% H2O/5% D2O		7.0	ambient	298
9	3D HNCO	0.6mM [U-13C; U-15N] hPCIF1 WW domain, 20mM sodium phosphate, 20mM sodium chloride, 1mM [U-2H] DTT, 1mM sodium azide	95% H2O/5% D2O		7.0	ambient	298
10	3D HCCH-COSY	0.6mM [U-13C; U-15N] hPCIF1 WW domain, 20mM sodium phosphate, 20mM sodium chloride, 1mM [U-2H] DTT, 1mM sodium azide	100% D2O		7.0	ambient	298
11	3D HCCH-TOCSY	0.6mM [U-13C; U-15N] hPCIF1 WW domain, 20mM sodium phosphate, 20mM sodium chloride, 1mM [U-2H] DTT, 1mM sodium azide	100% D2O		7.0	ambient	298
12	2D 1H-1H TOCSY	0.6mM hPCIF1 WW domain, 20mM sodium phosphate, 20mM sodium chloride, 1mM [U-2H] DTT, 1mM sodium azide	100% D2O		7.0	ambient	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE	800

NMR Refinement
Method	Details	Software
simulated annealing		NMRPipe

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	50
Conformers Submitted Total Number	20
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	processing	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
2	collection	PIPP		Garrett
3	structure solution	X-PLOR		Brunger
4	refinement	X-PLOR		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 R01GM133198.