2K4M

Solution NMR Structure of M. thermoautotrophicum protein MTH_1000, Northeast Structural Genomics Consortium Target TR8

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	0.8 mM [U-100% 13C; U-100% 15N] TR8 protein, 10 mM sodium phosphate, 300 mM sodium chloride, 1 mM benzamidine, 10 mM DTT, 90% H2O/10% D2O		300	6.5	ambient	298
2	2D 1H-13C HSQC	0.8 mM [U-100% 13C; U-100% 15N] TR8 protein, 10 mM sodium phosphate, 300 mM sodium chloride, 1 mM benzamidine, 10 mM DTT, 90% H2O/10% D2O		300	6.5	ambient	298
3	3D HNCO	0.8 mM [U-100% 13C; U-100% 15N] TR8 protein, 10 mM sodium phosphate, 300 mM sodium chloride, 1 mM benzamidine, 10 mM DTT, 90% H2O/10% D2O		300	6.5	ambient	298
4	3D HNCACB	0.8 mM [U-100% 13C; U-100% 15N] TR8 protein, 10 mM sodium phosphate, 300 mM sodium chloride, 1 mM benzamidine, 10 mM DTT, 90% H2O/10% D2O		300	6.5	ambient	298
5	3D HNCA	0.8 mM [U-100% 13C; U-100% 15N] TR8 protein, 10 mM sodium phosphate, 300 mM sodium chloride, 1 mM benzamidine, 10 mM DTT, 90% H2O/10% D2O		300	6.5	ambient	298
6	3D CBCA(CO)NH	0.8 mM [U-100% 13C; U-100% 15N] TR8 protein, 10 mM sodium phosphate, 300 mM sodium chloride, 1 mM benzamidine, 10 mM DTT, 90% H2O/10% D2O		300	6.5	ambient	298
7	3D HBHA(CO)NH	0.8 mM [U-100% 13C; U-100% 15N] TR8 protein, 10 mM sodium phosphate, 300 mM sodium chloride, 1 mM benzamidine, 10 mM DTT, 90% H2O/10% D2O		300	6.5	ambient	298
8	3D 1H-15N,13Cali,13Caro NOESY	0.8 mM [U-100% 13C; U-100% 15N] TR8 protein, 10 mM sodium phosphate, 300 mM sodium chloride, 1 mM benzamidine, 10 mM DTT, 90% H2O/10% D2O		300	6.5	ambient	298
9	3D HCCH-COSY aliphatic	0.8 mM [U-100% 13C; U-100% 15N] TR8 protein, 10 mM sodium phosphate, 300 mM sodium chloride, 1 mM benzamidine, 10 mM DTT, 90% H2O/10% D2O		300	6.5	ambient	298
10	3D HCCH-TOCSY aliphatic	0.8 mM [U-100% 13C; U-100% 15N] TR8 protein, 10 mM sodium phosphate, 300 mM sodium chloride, 1 mM benzamidine, 10 mM DTT, 90% H2O/10% D2O		300	6.5	ambient	298
11	3D HCCH-COSY aromatic	0.8 mM [U-100% 13C; U-100% 15N] TR8 protein, 10 mM sodium phosphate, 300 mM sodium chloride, 1 mM benzamidine, 10 mM DTT, 90% H2O/10% D2O		300	6.5	ambient	298
12	2D 1H-13C HSQC methyl	0.8 mM [U-5% 13C; U-100% 15N] TR8 protein, 10 mM sodium phosphate, 450 mM sodium chloride, 1 mM benzamidine, 10 mM DTT, 90% H2O/10% D2O		450	6.5	ambient	298
13	2D LR 1H-15N HSQC (His)	0.8 mM [U-5% 13C; U-100% 15N] TR8 protein, 10 mM sodium phosphate, 450 mM sodium chloride, 1 mM benzamidine, 10 mM DTT, 90% H2O/10% D2O		450	6.5	ambient	298

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

NMR Refinement
Method	Details	Software
simulated annealing		TopSpin

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

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	collection	TopSpin	1.3	Bruker Biospin
2	processing	TopSpin	1.3	Bruker Biospin
3	collection	VNMR	6.1C	Varian
4	collection	VnmrJ	2.1B	Varian
5	processing	PROSA	6.0.2	Guntert
6	data analysis	XEASY	1.3.13	Bartels et al.
7	chemical shift assignment	CARA	1.8.4	Keller and Wuthrich
8	data analysis	CARA	1.8.4	Keller and Wuthrich
9	peak picking	CARA	1.8.4	Keller and Wuthrich
10	data analysis	CSI	2.0	Wishart and Sykes
11	data analysis	TALOS	2003.027.13.05	Cornilescu, Delaglio and Bax
12	structure solution	CYANA	2.1	Guntert, Mumenthaler and Wuthrich
13	structure solution	AutoStructure	2.2.1	Huang, Tejero, Powers and Montelione
14	chemical shift assignment	AutoAssign	1.15.1	Zimmerman, Moseley, Kulikowski and Montelione
15	refinement	CNS	1.2	Brunger, Adams, Clore, Gros, Nilges and Read
16	structure validation	PSVS		Bhattacharya and 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.