2LK2

Solution NMR structure of homeobox domain (171-248) of human homeobox protein TGIF1, Northeast Structural Genomics Consortium Target HR4411B

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	0.41 mM [U-100% 13C; U-100% 15N] homeobox domain (171-248) of human homeobox protein TGIF1, 20 mM ammonium acetate, 100 mM sodium chloride, 0.02 % sodium azide, 10 mM DTT, 5 mM calcium chloride	90% H2O/10% D2O	0.2	4.5	ambient	298
2	2D 1H-13C HSQC aliphatic	0.41 mM [U-100% 13C; U-100% 15N] homeobox domain (171-248) of human homeobox protein TGIF1, 20 mM ammonium acetate, 100 mM sodium chloride, 0.02 % sodium azide, 10 mM DTT, 5 mM calcium chloride	90% H2O/10% D2O	0.2	4.5	ambient	298
3	2D 1H-13C HSQC aromatic	0.41 mM [U-100% 13C; U-100% 15N] homeobox domain (171-248) of human homeobox protein TGIF1, 20 mM ammonium acetate, 100 mM sodium chloride, 0.02 % sodium azide, 10 mM DTT, 5 mM calcium chloride	90% H2O/10% D2O	0.2	4.5	ambient	298
4	2D 1H-15N HSQC	0.41 mM [U-100% 13C; U-100% 15N] homeobox domain (171-248) of human homeobox protein TGIF1, 20 mM ammonium acetate, 100 mM sodium chloride, 0.02 % sodium azide, 10 mM DTT, 5 mM calcium chloride	100% D2O	0.2	4.5	ambient	298
5	2D 1H-13C HSQC	0.41 mM [U-100% 13C; U-100% 15N] homeobox domain (171-248) of human homeobox protein TGIF1, 20 mM ammonium acetate, 100 mM sodium chloride, 0.02 % sodium azide, 10 mM DTT, 5 mM calcium chloride	100% D2O	0.2	4.5	ambient	298
6	2D 1H-13C HSQC-CT	0.36 mM [U-5% 13C; U-100% 15N] homeobox domain (171-248) of human homeobox protein TGIF1, 20 mM ammonium acetate, 100 mM sodium chloride, 10 mM DTT, 0.02 % sodium azide, 5 mM calcium chloride	90% H2O/10% D2O	0.2	4.5	ambient	298
7	3D 1H-15N NOESY	0.36 mM [U-5% 13C; U-100% 15N] homeobox domain (171-248) of human homeobox protein TGIF1, 20 mM ammonium acetate, 100 mM sodium chloride, 10 mM DTT, 0.02 % sodium azide, 5 mM calcium chloride	90% H2O/10% D2O	0.2	4.5	ambient	298
8	3D 1H-13C NOESY_aliph	0.41 mM [U-100% 13C; U-100% 15N] homeobox domain (171-248) of human homeobox protein TGIF1, 20 mM ammonium acetate, 100 mM sodium chloride, 0.02 % sodium azide, 10 mM DTT, 5 mM calcium chloride	90% H2O/10% D2O	0.2	4.5	ambient	298
9	3D HNCO	0.41 mM [U-100% 13C; U-100% 15N] homeobox domain (171-248) of human homeobox protein TGIF1, 20 mM ammonium acetate, 100 mM sodium chloride, 0.02 % sodium azide, 10 mM DTT, 5 mM calcium chloride	90% H2O/10% D2O	0.2	4.5	ambient	298
10	3D HNCACB	0.41 mM [U-100% 13C; U-100% 15N] homeobox domain (171-248) of human homeobox protein TGIF1, 20 mM ammonium acetate, 100 mM sodium chloride, 0.02 % sodium azide, 10 mM DTT, 5 mM calcium chloride	90% H2O/10% D2O	0.2	4.5	ambient	298
11	3D CBCA(CO)NH	0.41 mM [U-100% 13C; U-100% 15N] homeobox domain (171-248) of human homeobox protein TGIF1, 20 mM ammonium acetate, 100 mM sodium chloride, 0.02 % sodium azide, 10 mM DTT, 5 mM calcium chloride	90% H2O/10% D2O	0.2	4.5	ambient	298
12	3D HNCA	0.41 mM [U-100% 13C; U-100% 15N] homeobox domain (171-248) of human homeobox protein TGIF1, 20 mM ammonium acetate, 100 mM sodium chloride, 0.02 % sodium azide, 10 mM DTT, 5 mM calcium chloride	90% H2O/10% D2O	0.2	4.5	ambient	298
13	3D HN(CO)CA	0.41 mM [U-100% 13C; U-100% 15N] homeobox domain (171-248) of human homeobox protein TGIF1, 20 mM ammonium acetate, 100 mM sodium chloride, 0.02 % sodium azide, 10 mM DTT, 5 mM calcium chloride	90% H2O/10% D2O	0.2	4.5	ambient	298
14	3D HBHA(CO)NH	0.41 mM [U-100% 13C; U-100% 15N] homeobox domain (171-248) of human homeobox protein TGIF1, 20 mM ammonium acetate, 100 mM sodium chloride, 0.02 % sodium azide, 10 mM DTT, 5 mM calcium chloride	90% H2O/10% D2O	0.2	4.5	ambient	298
15	3D H(CCO)NH	0.41 mM [U-100% 13C; U-100% 15N] homeobox domain (171-248) of human homeobox protein TGIF1, 20 mM ammonium acetate, 100 mM sodium chloride, 0.02 % sodium azide, 10 mM DTT, 5 mM calcium chloride	90% H2O/10% D2O	0.2	4.5	ambient	298
16	3D C(CCO)NH	0.41 mM [U-100% 13C; U-100% 15N] homeobox domain (171-248) of human homeobox protein TGIF1, 20 mM ammonium acetate, 100 mM sodium chloride, 0.02 % sodium azide, 10 mM DTT, 5 mM calcium chloride	90% H2O/10% D2O	0.2	4.5	ambient	298
17	3D HCCH-COSY	0.41 mM [U-100% 13C; U-100% 15N] homeobox domain (171-248) of human homeobox protein TGIF1, 20 mM ammonium acetate, 100 mM sodium chloride, 0.02 % sodium azide, 10 mM DTT, 5 mM calcium chloride	90% H2O/10% D2O	0.2	4.5	ambient	298
18	3D HCCH-TOCSY	0.41 mM [U-100% 13C; U-100% 15N] homeobox domain (171-248) of human homeobox protein TGIF1, 20 mM ammonium acetate, 100 mM sodium chloride, 0.02 % sodium azide, 10 mM DTT, 5 mM calcium chloride	90% H2O/10% D2O	0.2	4.5	ambient	298
19	3D CCH-TOCSY	0.41 mM [U-100% 13C; U-100% 15N] homeobox domain (171-248) of human homeobox protein TGIF1, 20 mM ammonium acetate, 100 mM sodium chloride, 0.02 % sodium azide, 10 mM DTT, 5 mM calcium chloride	100% D2O	0.2	4.5	ambient	298
20	4D CC-NOESY	0.41 mM [U-100% 13C; U-100% 15N] homeobox domain (171-248) of human homeobox protein TGIF1, 20 mM ammonium acetate, 100 mM sodium chloride, 0.02 % sodium azide, 10 mM DTT, 5 mM calcium chloride	100% D2O	0.2	4.5	ambient	298
21	3D 1H-15N NOESY_NUS	0.41 mM [U-100% 13C; U-100% 15N] homeobox domain (171-248) of human homeobox protein TGIF1, 20 mM ammonium acetate, 100 mM sodium chloride, 0.02 % sodium azide, 10 mM DTT, 5 mM calcium chloride	90% H2O/10% D2O	0.2	4.5	ambient	298

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

NMR Refinement
Method	Details	Software
simulated annealing		NMRPipe

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	processing	NMRPipe	2008	Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
2	collection	VNMR	6.1C	Varian
3	collection	TopSpin	2.1.4	Bruker Biospin
4	data analysis	ASDP	1.0	Huang, Tejero, Powers and Montelione
5	structure solution	X-PLOR NIH	2.25	Schwieters, Kuszewski, Tjandra and Clore
6	refinement	CNS	1.2	Brunger, Adams, Clore, Gros, Nilges and Read
7	data analysis	Sparky	3.113	Goddard
8	refinement	PSVS	1.4	Bhattacharya and Montelione
9	chemical shift assignment	AutoAssign	2.30	Zimmerman, Moseley, Kulikowski and Montelione
10	structure solution	PdbStat	5.4	(PdbStat)-Roberto Tejero and Gaetano T. Montelione
11	chemical shift autoassignment	PINE Server	1.0	Bahrami, Markley, Assadi, and Eghbalnia
12	structure solution	CYANA	3.0	Guntert, Mumenthaler and Wuthrich
13	refinement	X-PLOR_NIH_with_HBDB		Schwieters, Kuszewski, Tjandra and Clore

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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2LK2

Solution NMR structure of homeobox domain (171-248) of human homeobox protein TGIF1, Northeast Structural Genomics Consortium Target HR4411B