2JXX

NMR solution structure of Ubiquitin-like domain of NFATC2IP. Northeast Structural Genomics Consortium target HR5627

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	500 mM NaCl, 50 mM Tris-HCl, 1 mM Benzamidine, 0.01 % NaN3, 0.9 mM [U-15N] NFATC2IP, 0.01 mM ZnSO4	90% H2O/10% D2O	500	8	1 atm	298
2	2D 1H-13C Constant Time HSQC	500 mM NaCl, 50 mM Tris-HCl, 1 mM Benzamidine, 0.01 % NaN3, 0.9 mM [U-13C; U-15N] NFATC2IP, 0.01 mM ZnSO4	100% D2O	500	8	1 atm	298
3	3D HNCO	500 mM NaCl, 50 mM Tris-HCl, 1 mM Benzamidine, 0.01 % NaN3, 0.9 mM [U-13C; U-15N] NFATC2IP, 0.01 mM ZnSO4	90% H2O/10% D2O	500	8	1 atm	298
4	3D HNCA	500 mM NaCl, 50 mM Tris-HCl, 1 mM Benzamidine, 0.01 % NaN3, 0.9 mM [U-13C; U-15N] NFATC2IP, 0.01 mM ZnSO4	90% H2O/10% D2O	500	8	1 atm	298
5	3D CBCA(CO)NH	500 mM NaCl, 50 mM Tris-HCl, 1 mM Benzamidine, 0.01 % NaN3, 0.9 mM [U-13C; U-15N] NFATC2IP, 0.01 mM ZnSO4	90% H2O/10% D2O	500	8	1 atm	298
6	3D HBHA(CO)NH	500 mM NaCl, 50 mM Tris-HCl, 1 mM Benzamidine, 0.01 % NaN3, 0.9 mM [U-13C; U-15N] NFATC2IP, 0.01 mM ZnSO4	90% H2O/10% D2O	500	8	1 atm	298
7	3D 1H-13C NOESY	500 mM NaCl, 50 mM Tris-HCl, 1 mM Benzamidine, 0.01 % NaN3, 0.9 mM [U-13C; U-15N] NFATC2IP, 0.01 mM ZnSO4	90% H2O/10% D2O	500	8	1 atm	298
8	3D 1H-13C Aromatic NOESY	500 mM NaCl, 50 mM Tris-HCl, 1 mM Benzamidine, 0.01 % NaN3, 0.9 mM [U-13C; U-15N] NFATC2IP, 0.01 mM ZnSO4	90% H2O/10% D2O	500	8	1 atm	298
9	3D HCCH-TOCSY	500 mM NaCl, 50 mM Tris-HCl, 1 mM Benzamidine, 0.01 % NaN3, 0.9 mM [U-13C; U-15N] NFATC2IP, 0.01 mM ZnSO4	100% D2O	500	8	1 atm	298
10	3D HCCH-TOCSY	500 mM NaCl, 50 mM Tris-HCl, 1 mM Benzamidine, 0.01 % NaN3, 0.9 mM [U-13C; U-15N] NFATC2IP, 0.01 mM ZnSO4	100% D2O	500	8	1 atm	298
11	2D 1H-15N HSQC	500 mM NaCl, 50 mM Tris-HCl, 1 mM Benzamidine, 0.01 % NaN3, 0.9 mM [U-13C; U-15N] NFATC2IP, 0.01 mM ZnSO4	90% H2O/10% D2O	500	8	1 atm	298
12	2D 1H-15N IPAP HSQC	500 mM NaCl, 50 mM Tris-HCl, 1 mM Benzamidine, 0.01 % NaN3, 0.9 mM [U-13C; U-15N] NFATC2IP, 0.01 mM ZnSO4	90% H2O/10% D2O	500	8	1 atm	298
13	2D 1H-15N IPAP HSQC	500 mM NaCl, 50 mM Tris-HCl, 1 mM Benzamidine, 0.01 % NaN3, 0.9 mM [U-13C; U-15N] NFATC2IP, 0.01 mM ZnSO4, 12 mg/mL Pf1 co-solvent Protease free Phage	90% H2O/10% D2O	500	8	1 atm	298
14	3D 1H-15N NOESY	500 mM NaCl, 50 mM Tris-HCl, 1 mM Benzamidine, 0.01 % NaN3, 0.9 mM [U-13C; U-15N] NFATC2IP, 0.01 mM ZnSO4	90% H2O/10% D2O	500	8	1 atm	298
15	3D 1H-13C NOESY	500 mM NaCl, 50 mM Tris-HCl, 1 mM Benzamidine, 0.01 % NaN3, 0.9 mM [U-13C; U-15N] NFATC2IP, 0.01 mM ZnSO4	100% D2O	500	8	1 atm	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE	500
2	Bruker	AVANCE	600
3	Bruker	AVANCE	800

NMR Refinement
Method	Details	Software
molecular dynamics	Restrained molecular dynamics in explicit water bath.	CNS

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

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	structure solution	CNS	1.1	Brunger, Adams, Clore, Gros, Nilges and Read
2	refinement	CNS	1.1	Brunger, Adams, Clore, Gros, Nilges and Read
3	processing	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
4	data analysis	TALOS		Cornilescu, Delaglio and Bax
5	peak picking	Sparky		Goddard
6	collection	TopSpin		Bruker Biospin
7	refinement	PSVS		Bhattacharya and Montelione
8	refinement	WHAT IF		Vriend

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.