2KNR

Solution structure of protein Atu0922 from A. tumefaciens. Northeast Structural Genomics Consortium target AtT13. Ontario Center for Structural Proteomics target ATC0905

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	1 mM [U-100% 13C; U-100% 15N] ATC0905, 10 mM [U-100% 2H] TRIS, 300 mM sodium chloride, 10 mM DTT, 1 uM benzamidine, 1 x Roche inhibitor cocktail	90% H2O/10% D2O		7.0	ambient	298
2	2D 1H-13C HSQC	1 mM [U-100% 13C; U-100% 15N] ATC0905, 10 mM [U-100% 2H] TRIS, 300 mM sodium chloride, 10 mM DTT, 1 uM benzamidine, 1 x Roche inhibitor cocktail	90% H2O/10% D2O		7.0	ambient	298
3	3D HNCO	1 mM [U-100% 13C; U-100% 15N] ATC0905, 10 mM [U-100% 2H] TRIS, 300 mM sodium chloride, 10 mM DTT, 1 uM benzamidine, 1 x Roche inhibitor cocktail	90% H2O/10% D2O		7.0	ambient	298
4	3D CBCA(CO)NH	1 mM [U-100% 13C; U-100% 15N] ATC0905, 10 mM [U-100% 2H] TRIS, 300 mM sodium chloride, 10 mM DTT, 1 uM benzamidine, 1 x Roche inhibitor cocktail	90% H2O/10% D2O		7.0	ambient	298
5	3D HNCA	1 mM [U-100% 13C; U-100% 15N] ATC0905, 10 mM [U-100% 2H] TRIS, 300 mM sodium chloride, 10 mM DTT, 1 uM benzamidine, 1 x Roche inhibitor cocktail	90% H2O/10% D2O		7.0	ambient	298
6	3D 1H-13C arom NOESY	1 mM [U-100% 13C; U-100% 15N] ATC0905, 10 mM [U-100% 2H] TRIS, 300 mM sodium chloride, 10 mM DTT, 1 uM benzamidine, 1 x Roche inhibitor cocktail	90% H2O/10% D2O		7.0	ambient	298
7	3D 1H-15N NOESY	1 mM [U-100% 13C; U-100% 15N] ATC0905, 10 mM [U-100% 2H] TRIS, 300 mM sodium chloride, 10 mM DTT, 1 uM benzamidine, 1 x Roche inhibitor cocktail	90% H2O/10% D2O		7.0	ambient	298
8	3D 1H-13C NOESY	1 mM [U-100% 13C; U-100% 15N] ATC0905, 10 mM [U-100% 2H] TRIS, 300 mM sodium chloride, 10 mM DTT, 1 uM benzamidine, 1 x Roche inhibitor cocktail	90% H2O/10% D2O		7.0	ambient	298
9	3D HBHA(CO)NH	1 mM [U-100% 13C; U-100% 15N] ATC0905, 10 mM [U-100% 2H] TRIS, 300 mM sodium chloride, 10 mM DTT, 1 uM benzamidine, 1 x Roche inhibitor cocktail	90% H2O/10% D2O		7.0	ambient	298
10	3D H(C)CH-TOCSY aliphatic	1 mM [U-100% 13C; U-100% 15N] ATC0905, 10 mM [U-100% 2H] TRIS, 300 mM sodium chloride, 10 mM DTT, 1 uM benzamidine, 1 x Roche inhibitor cocktail	90% H2O/10% D2O		7.0	ambient	298
11	3D CCH-TOCSY aliphatic	1 mM [U-100% 13C; U-100% 15N] ATC0905, 10 mM [U-100% 2H] TRIS, 300 mM sodium chloride, 10 mM DTT, 1 uM benzamidine, 1 x Roche inhibitor cocktail	90% H2O/10% D2O		7.0	ambient	298
12	2D 1H-13C HSQC CT	1 mM [U-100% 13C; U-100% 15N] ATC0905, 10 mM [U-100% 2H] TRIS, 300 mM sodium chloride, 10 mM DTT, 1 uM benzamidine, 1 x Roche inhibitor cocktail	90% H2O/10% D2O		7.0	ambient	298
13	2D 1H-13C HSQC arom	1 mM [U-100% 13C; U-100% 15N] ATC0905, 10 mM [U-100% 2H] TRIS, 300 mM sodium chloride, 10 mM DTT, 1 uM benzamidine, 1 x Roche inhibitor cocktail	90% H2O/10% D2O		7.0	ambient	298
14	2D HBCBCGCDHD	1 mM [U-100% 13C; U-100% 15N] ATC0905, 10 mM [U-100% 2H] TRIS, 300 mM sodium chloride, 10 mM DTT, 1 uM benzamidine, 1 x Roche inhibitor cocktail	90% H2O/10% D2O		7.0	ambient	298

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

NMR Refinement
Method	Details	Software
molecular dynamics	restrained 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)

Additional NMR Experimental Information
Details	All 3D spectra were collected with non-uniform sampling and processed with MDDNMR.

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	refinement	CNS		Brunger, Adams, Clore, Gros, Nilges and Read
2	structure solution	CYANA	2.1	Guntert, Mumenthaler and Wuthrich
3	processing	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
4	collection	TopSpin		Bruker Biospin
5	collection	VnmrJ		Varian
6	chemical shift assignment	ABACUS		Lemak, A
7	processing	MddNMR		Orekhov, V. Yu.
8	geometry optimization	TALOS		Cornilescu, Delaglio and Bax
9	data analysis	Analysis		CCPN
10	peak picking	Analysis		CCPN

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.