2KZX

Solution NMR Structure of A3DHT5 from Clostridium thermocellum, Northeast Structural Genomics Consortium Target CmR116

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	0.97 mM [U-100% 13C; U-100% 15N] CmR116, 0.02 % sodium azide, 10 mM DTT, 5 mM calcium chloride, 100 mM sodium chloride, 20 mM MES	90% H2O/10% D2O		6.5	ambient	298
2	2D 1H-13C HSQC	0.97 mM [U-100% 13C; U-100% 15N] CmR116, 0.02 % sodium azide, 10 mM DTT, 5 mM calcium chloride, 100 mM sodium chloride, 20 mM MES	90% H2O/10% D2O		6.5	ambient	298
3	3D HNCO	0.97 mM [U-100% 13C; U-100% 15N] CmR116, 0.02 % sodium azide, 10 mM DTT, 5 mM calcium chloride, 100 mM sodium chloride, 20 mM MES	90% H2O/10% D2O		6.5	ambient	298
4	3D CBCA(CO)NH	0.97 mM [U-100% 13C; U-100% 15N] CmR116, 0.02 % sodium azide, 10 mM DTT, 5 mM calcium chloride, 100 mM sodium chloride, 20 mM MES	90% H2O/10% D2O		6.5	ambient	298
5	3D HNCACB	0.97 mM [U-100% 13C; U-100% 15N] CmR116, 0.02 % sodium azide, 10 mM DTT, 5 mM calcium chloride, 100 mM sodium chloride, 20 mM MES	90% H2O/10% D2O		6.5	ambient	298
6	3D HBHA(CO)NH	0.97 mM [U-100% 13C; U-100% 15N] CmR116, 0.02 % sodium azide, 10 mM DTT, 5 mM calcium chloride, 100 mM sodium chloride, 20 mM MES	90% H2O/10% D2O		6.5	ambient	298
7	3D simutaneous 13C-aromatic,13C-aliphatic,15N edited 1H-1H NOESY	0.97 mM [U-100% 13C; U-100% 15N] CmR116, 0.02 % sodium azide, 10 mM DTT, 5 mM calcium chloride, 100 mM sodium chloride, 20 mM MES	90% H2O/10% D2O		6.5	ambient	298
8	3D HCCH-TOCSY	0.97 mM [U-100% 13C; U-100% 15N] CmR116, 0.02 % sodium azide, 10 mM DTT, 5 mM calcium chloride, 100 mM sodium chloride, 20 mM MES	90% H2O/10% D2O		6.5	ambient	298
9	3D HCCH-COSY	0.97 mM [U-100% 13C; U-100% 15N] CmR116, 0.02 % sodium azide, 10 mM DTT, 5 mM calcium chloride, 100 mM sodium chloride, 20 mM MES	90% H2O/10% D2O		6.5	ambient	298
10	3D HN(CA)CO	0.97 mM [U-100% 13C; U-100% 15N] CmR116, 0.02 % sodium azide, 10 mM DTT, 5 mM calcium chloride, 100 mM sodium chloride, 20 mM MES	90% H2O/10% D2O		6.5	ambient	298
11	2D 1H-15N HSQC	1.0 mM [U-5% 13C; U-100% 15N] CmR116, 0.02 % sodium azide, 10 mM DTT, 5 mM calcium chloride, 100 mM sodium chloride, 20 mM MES, 4 % PEG	90% H2O/10% D2O		6.5	ambient	298
12	2D 1H-13C HSQC	1.0 mM [U-5% 13C; U-100% 15N] CmR116, 0.02 % sodium azide, 10 mM DTT, 5 mM calcium chloride, 100 mM sodium chloride, 20 mM MES	90% H2O/10% D2O		6.5	ambient	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE	800
2	Varian	INOVA	750
3	Varian	INOVA	600

NMR Refinement
Method	Details	Software
simulated annealing, molecular dynamics		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		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	PROSA		Guntert
12	data analysis	CARA	1.8	Keller et al.
13	peak picking	CARA	1.8	Keller et al.
14	chemical shift assignment	CARA	1.8	Keller et al.
15	collection	TopSpin		Bruker Biospin
16	collection	VnmrJ		Varian
17	chemical shift assignment	PINE		Bahrami, Markley, Assadi, and Eghbalnia
18	geometry optimization	TALOS+		Shen, Cornilescu, Delaglio and Bax
19	geometry optimization	PALES		PALES (Zweckstetter, Bax)

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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2KZX

Solution NMR Structure of A3DHT5 from Clostridium thermocellum, Northeast Structural Genomics Consortium Target CmR116