2M9W

Solution NMR Structure of Transcription Factor GATA-4 from Homo sapiens, Northeast Structural Genomics Consortium (NESG) Target HR4783B

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	0.378 mM [U-100% 13C; U-100% 15N] HR4783B.009, 100 mM sodium chloride, 5 mM DTT, 10 mM Tris-HCl, 50 uM DSS, 0.02 % sodium azide, 50 uM ZINC ION	90% H2O/10% D2O		7.5	ambient	298
2	2D CT 1H-13C HSQC ali	0.378 mM [U-100% 13C; U-100% 15N] HR4783B.009, 100 mM sodium chloride, 5 mM DTT, 10 mM Tris-HCl, 50 uM DSS, 0.02 % sodium azide, 50 uM ZINC ION	90% H2O/10% D2O		7.5	ambient	298
3	3D HNCO	0.378 mM [U-100% 13C; U-100% 15N] HR4783B.009, 100 mM sodium chloride, 5 mM DTT, 10 mM Tris-HCl, 50 uM DSS, 0.02 % sodium azide, 50 uM ZINC ION	90% H2O/10% D2O		7.5	ambient	298
4	3D CBCA(CO)NH	0.378 mM [U-100% 13C; U-100% 15N] HR4783B.009, 100 mM sodium chloride, 5 mM DTT, 10 mM Tris-HCl, 50 uM DSS, 0.02 % sodium azide, 50 uM ZINC ION	90% H2O/10% D2O		7.5	ambient	298
5	3D HNCACB	0.378 mM [U-100% 13C; U-100% 15N] HR4783B.009, 100 mM sodium chloride, 5 mM DTT, 10 mM Tris-HCl, 50 uM DSS, 0.02 % sodium azide, 50 uM ZINC ION	90% H2O/10% D2O		7.5	ambient	298
6	2D CT 1H-13C HSQC aro	0.378 mM [U-100% 13C; U-100% 15N] HR4783B.009, 100 mM sodium chloride, 5 mM DTT, 10 mM Tris-HCl, 50 uM DSS, 0.02 % sodium azide, 50 uM ZINC ION	90% H2O/10% D2O		7.5	ambient	298
7	3D simutaneous 13C-aromatic,13C-aliphatic,15N edited 1H-1H NOESY	0.378 mM [U-100% 13C; U-100% 15N] HR4783B.009, 100 mM sodium chloride, 5 mM DTT, 10 mM Tris-HCl, 50 uM DSS, 0.02 % sodium azide, 50 uM ZINC ION	90% H2O/10% D2O		7.5	ambient	298
8	3D CCH-TOCSY	0.378 mM [U-100% 13C; U-100% 15N] HR4783B.009, 100 mM sodium chloride, 5 mM DTT, 10 mM Tris-HCl, 50 uM DSS, 0.02 % sodium azide, 50 uM ZINC ION	90% H2O/10% D2O		7.5	ambient	298
9	3D HBHA(CO)NH	0.378 mM [U-100% 13C; U-100% 15N] HR4783B.009, 100 mM sodium chloride, 5 mM DTT, 10 mM Tris-HCl, 50 uM DSS, 0.02 % sodium azide, 50 uM ZINC ION	90% H2O/10% D2O		7.5	ambient	298
10	2D 1H-15N HSQC_His	0.378 mM [U-100% 13C; U-100% 15N] HR4783B.009, 100 mM sodium chloride, 5 mM DTT, 10 mM Tris-HCl, 50 uM DSS, 0.02 % sodium azide, 50 uM ZINC ION	90% H2O/10% D2O		7.5	ambient	298
11	2D 1H-15N HSQC_wide	0.378 mM [U-100% 13C; U-100% 15N] HR4783B.009, 100 mM sodium chloride, 5 mM DTT, 10 mM Tris-HCl, 50 uM DSS, 0.02 % sodium azide, 50 uM ZINC ION	90% H2O/10% D2O		7.5	ambient	298
12	3D (H)CCH-COSY ali	0.378 mM [U-100% 13C; U-100% 15N] HR4783B.009, 100 mM sodium chloride, 5 mM DTT, 10 mM Tris-HCl, 50 uM DSS, 0.02 % sodium azide, 50 uM ZINC ION	90% H2O/10% D2O		7.5	ambient	298
13	2D 1H-13C HSQC_methyl	0.156 mM [U-5% 13C; U-100% 15N] HR4783B.009, 100 mM sodium chloride, 5 mM DTT, 10 mM Tris-HCl, 50 uM DSS, 0.02 % sodium azide, 50 uM ZINC ION	90% H2O/10% D2O		7.5	ambient	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Varian	INOVA	750

NMR Refinement
Method	Details	Software
simulated annealing	Structure determination was performed by runnning CYANA and ASDP in parallel using NOE-based constraints and phi and psi dihedral angle constraints from Talos+. Consensus peak assignments were selected and used in iterative refinement with CYANA. The 20 conformers out of 100 with the lowest target function were further refined by simulated annealing in explicit water bath using the program CNS with PARAM19 force field.	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	refinement	CNS	1.3	Brunger, Adams, Clore, Gros, Nilges and Read
2	structure solution	CNS	1.3	Brunger, Adams, Clore, Gros, Nilges and Read
3	geometry optimization	CNS	1.3	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	2.3.1	Zimmerman, Moseley, Kulikowski and Montelione
10	chemical shift assignment	AutoAssign	2.3.1	Zimmerman, Moseley, Kulikowski and Montelione
11	data analysis	XEASY		Bartels et al.
12	peak picking	XEASY		Bartels et al.
13	chemical shift assignment	XEASY		Bartels et al.
14	collection	VnmrJ	2.3.1	Varian
15	geometry optimization	TALOS+		Shen, Cornilescu, Delaglio and Bax
16	structure validation	PSVS	1.4	Bhattacharya, Montelione
17	data analysis	PROSA		Guntert
18	data analysis	CSI		Wishart and Sykes
19	data analysis	CARA	1.8.4	Keller and Wuthrich
20	peak picking	CARA	1.8.4	Keller and Wuthrich
21	chemical shift assignment	CARA	1.8.4	Keller and Wuthrich

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.

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2M9W

Solution NMR Structure of Transcription Factor GATA-4 from Homo sapiens, Northeast Structural Genomics Consortium (NESG) Target HR4783B