2LNB

Solution NMR structure of N-terminal domain (6-74) of human ZBP1 protein, Northeast Structural Genomics Consortium Target HR8174A.

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	1.0 mM [U-100% 13C; U-100% 15N] N-terminal domain (6-74) of human ZBP1 protein, 20 mM MES, 100 mM sodium chloride, 10 mM DTT, 0.02 % sodium azide, 5 mM calcium chloride	90% H2O/10% D2O		6.5	ambient	298
2	2D 1H-13C HSQC aliphatic	1.0 mM [U-100% 13C; U-100% 15N] N-terminal domain (6-74) of human ZBP1 protein, 20 mM MES, 100 mM sodium chloride, 10 mM DTT, 0.02 % sodium azide, 5 mM calcium chloride	90% H2O/10% D2O		6.5	ambient	298
3	3D HNCO	1.0 mM [U-100% 13C; U-100% 15N] N-terminal domain (6-74) of human ZBP1 protein, 20 mM MES, 100 mM sodium chloride, 10 mM DTT, 0.02 % sodium azide, 5 mM calcium chloride	90% H2O/10% D2O		6.5	ambient	298
4	3D CBCA(CO)NH	1.0 mM [U-100% 13C; U-100% 15N] N-terminal domain (6-74) of human ZBP1 protein, 20 mM MES, 100 mM sodium chloride, 10 mM DTT, 0.02 % sodium azide, 5 mM calcium chloride	90% H2O/10% D2O		6.5	ambient	298
5	3D HNCACB	1.0 mM [U-100% 13C; U-100% 15N] N-terminal domain (6-74) of human ZBP1 protein, 20 mM MES, 100 mM sodium chloride, 10 mM DTT, 0.02 % sodium azide, 5 mM calcium chloride	90% H2O/10% D2O		6.5	ambient	298
6	3D 1H-13C arom NOESY	1.0 mM [U-100% 13C; U-100% 15N] N-terminal domain (6-74) of human ZBP1 protein, 20 mM MES, 100 mM sodium chloride, 10 mM DTT, 0.02 % sodium azide, 5 mM calcium chloride	90% H2O/10% D2O		6.5	ambient	298
7	2D 1H-15N HSQC NH2 only	1.0 mM [U-100% 13C; U-100% 15N] N-terminal domain (6-74) of human ZBP1 protein, 20 mM MES, 100 mM sodium chloride, 10 mM DTT, 0.02 % sodium azide, 5 mM calcium chloride	90% H2O/10% D2O		6.5	ambient	298
8	2D 1H-13C HSQC aliphatic	1.00 mM [U-5% 13C; U-100% 15N] N-terminal domain (6-74) of human ZBP1 protein, 20 mM MES, 100 mM sodium chloride, 10 mM DTT, 0.02 % sodium azide, 5 mM calcium chloride	90% H2O/10% D2O		6.5	ambient	298
9	2D 1H-13C HSQC aromatic	1.0 mM [U-100% 13C; U-100% 15N] N-terminal domain (6-74) of human ZBP1 protein, 20 mM MES, 100 mM sodium chloride, 10 mM DTT, 0.02 % sodium azide, 5 mM calcium chloride	90% H2O/10% D2O		6.5	ambient	298
10	3D 1H-15N NOESY	1.0 mM [U-100% 13C; U-100% 15N] N-terminal domain (6-74) of human ZBP1 protein, 20 mM MES, 100 mM sodium chloride, 10 mM DTT, 0.02 % sodium azide, 5 mM calcium chloride	90% H2O/10% D2O		6.5	ambient	298
11	3D 1H-13C NUS-NOESY aliphatic	1.0 mM [U-100% 13C; U-100% 15N] N-terminal domain (6-74) of human ZBP1 protein, 20 mM MES, 100 mM sodium chloride, 10 mM DTT, 0.02 % sodium azide, 5 mM calcium chloride	90% H2O/10% D2O		6.5	ambient	298
12	3D HNCA	1.0 mM [U-100% 13C; U-100% 15N] N-terminal domain (6-74) of human ZBP1 protein, 20 mM MES, 100 mM sodium chloride, 10 mM DTT, 0.02 % sodium azide, 5 mM calcium chloride	90% H2O/10% D2O		6.5	ambient	298
13	3D HN(CO)CA	1.0 mM [U-100% 13C; U-100% 15N] N-terminal domain (6-74) of human ZBP1 protein, 20 mM MES, 100 mM sodium chloride, 10 mM DTT, 0.02 % sodium azide, 5 mM calcium chloride	90% H2O/10% D2O		6.5	ambient	298
14	3D C(CO)NH	1.0 mM [U-100% 13C; U-100% 15N] N-terminal domain (6-74) of human ZBP1 protein, 20 mM MES, 100 mM sodium chloride, 10 mM DTT, 0.02 % sodium azide, 5 mM calcium chloride	90% H2O/10% D2O		6.5	ambient	298
15	3D HBHA(CO)NH	1.0 mM [U-100% 13C; U-100% 15N] N-terminal domain (6-74) of human ZBP1 protein, 20 mM MES, 100 mM sodium chloride, 10 mM DTT, 0.02 % sodium azide, 5 mM calcium chloride	90% H2O/10% D2O		6.5	ambient	298
16	3D HCCH-COSY	1.0 mM [U-100% 13C; U-100% 15N] N-terminal domain (6-74) of human ZBP1 protein, 20 mM MES, 100 mM sodium chloride, 10 mM DTT, 0.02 % sodium azide, 5 mM calcium chloride	90% H2O/10% D2O		6.5	ambient	298
17	3D HCCH-TOCSY	1.0 mM [U-100% 13C; U-100% 15N] N-terminal domain (6-74) of human ZBP1 protein, 20 mM MES, 100 mM sodium chloride, 10 mM DTT, 0.02 % sodium azide, 5 mM calcium chloride	90% H2O/10% D2O		6.5	ambient	298
18	3D CCH-TOCSY	1.0 mM [U-100% 13C; U-100% 15N] N-terminal domain (6-74) of human ZBP1 protein, 20 mM MES, 100 mM sodium chloride, 10 mM DTT, 0.02 % sodium azide, 5 mM calcium chloride	90% H2O/10% D2O		6.5	ambient	298
19	4D CC-NOESY	1.0 mM [U-100% 13C; U-100% 15N] N-terminal domain (6-74) of human ZBP1 protein, 20 mM MES, 100 mM sodium chloride, 10 mM DTT, 0.02 % sodium azide, 5 mM calcium chloride	90% H2O/10% D2O		6.5	ambient	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE	850
2	Varian	INOVA	600

NMR Refinement
Method	Details	Software
simulated annealing		CNS

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	150
Conformers Submitted Total Number	20
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	refinement	CNS		Brunger, Adams, Clore, Gros, Nilges and Read
2	structure solution	CNS		Brunger, Adams, Clore, Gros, Nilges and Read
3	geometry optimization	CNS		Brunger, Adams, Clore, Gros, Nilges and Read
4	refinement	CYANA	3.0	Guntert, Mumenthaler and Wuthrich
5	geometry optimization	CYANA	3.0	Guntert, Mumenthaler and Wuthrich
6	structure solution	CYANA	3.0	Guntert, Mumenthaler and Wuthrich
7	data analysis	AutoStructure	2.1	Huang, Tejero, Powers and Montelione
8	refinement	AutoStructure	2.1	Huang, Tejero, Powers and Montelione
9	data analysis	AutoAssign	2.1	Zimmerman, Moseley, Kulikowski and Montelione
10	chemical shift assignment	AutoAssign	2.1	Zimmerman, Moseley, Kulikowski and Montelione
11	processing	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
12	collection	TopSpin		Bruker Biospin
13	collection	VnmrJ		Varian
14	chemical shift assignment	PINE		Bahrami, Markley, Assadi, and Eghbalnia
15	data analysis	Sparky		Goddard
16	geometry optimization	TALOS+		Shen, Cornilescu, Delaglio and Bax
17	geometry optimization	PALES		PALES (Zweckstetter, Bax)
18	structure validation	PSVS		Bhattacharya, Montelione

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.

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2LNB

Solution NMR structure of N-terminal domain (6-74) of human ZBP1 protein, Northeast Structural Genomics Consortium Target HR8174A.