2KCL

Solution NMR structure of tetratricopeptide repeat domain protein SrU_0103 from Salinibacter ruber, Northeast Structural Genomics Consortium (NESG) Target SrR115C

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	1.37 mM [U-100% 13C; U-100% 15N] SRU_0103-1	95% H2O/5% D2O		6.5	ambient	298
2	2D 1H-15N HSQC	1.37 mM [U-100% 13C; U-100% 15N] SRU_0103-1	95% H2O/5% D2O		6.5	ambient	298
3	3D HNCO	1.37 mM [U-100% 13C; U-100% 15N] SRU_0103-1	95% H2O/5% D2O		6.5	ambient	298
4	3D 1H-15N NOESY	1.37 mM [U-100% 13C; U-100% 15N] SRU_0103-1	95% H2O/5% D2O		6.5	ambient	298
5	3D 1H-13C NOESY	1.37 mM [U-100% 13C; U-100% 15N] SRU_0103-1	95% H2O/5% D2O		6.5	ambient	298
6	4,3D GFT CABCACONHN	1.37 mM [U-100% 13C; U-100% 15N] SRU_0103-1	95% H2O/5% D2O		6.5	ambient	298
7	4,3D GFT HNNCABCA	1.37 mM [U-100% 13C; U-100% 15N] SRU_0103-1	95% H2O/5% D2O		6.5	ambient	298
8	4,3D GFT HABCABCONHN	1.37 mM [U-100% 13C; U-100% 15N] SRU_0103-1	95% H2O/5% D2O		6.5	ambient	298
9	3D HCCH-COSY	1.37 mM [U-100% 13C; U-100% 15N] SRU_0103-1	95% H2O/5% D2O		6.5	ambient	298
10	2D 1H-13C HSQC	1.05 mM [U-10% 13C; U-100% 15N] SRU_0103-2	95% H2O/5% D2O		6.5	ambient	298

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

NMR Refinement
Method	Details	Software
distance geometry, torsion angle dynamics, molecular dynamics, simulated annealing		CNS

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

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	refinement	CYANA		Guntert, Mumenthaler and Wuthrich
4	structure solution	CYANA		Guntert, Mumenthaler and Wuthrich
5	geometry optimization	CYANA		Guntert, Mumenthaler and Wuthrich
6	refinement	AutoStructure		Huang, Tejero, Powers and Montelione
7	data analysis	AutoStructure		Huang, Tejero, Powers and Montelione
8	structure solution	AutoStructure		Huang, Tejero, Powers and Montelione
9	data analysis	PSVS		Bhattacharya and Montelione
10	refinement	PSVS		Bhattacharya and Montelione
11	data processing	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
12	data analysis	AutoAssign		Zimmerman, Moseley, Kulikowski and Montelione
13	chemical shift assignment	AutoAssign		Zimmerman, Moseley, Kulikowski and Montelione
14	data analysis	XEASY		Bartels et al.
15	chemical shift assignment	XEASY		Bartels et al.
16	refinement	XEASY		Bartels et al.
17	data collection	TopSpin		Bruker Biospin
18	data collection	VnmrJ		Varian

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.