2KPQ

NMR Structure of Agrobacterium tumefaciens protein Atu1219: Northeast Structural Genomics Consortium target AtT14

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	0.9 mM [U-100% 13C; U-100% 15N] Atu1219, 450 mM sodium chloride, 20 mM MES, 5 mM DTT	95% H2O/5% D2O	0.45	6.5	ambient	293
2	2D 1H-13C HSQC	0.9 mM [U-100% 15N], 7% 13C biosynthetically directed labeling Atu1219, 450 mM sodium chloride, 20 mM MES, 5 mM DTT	95% H2O/5% D2O	0.45	6.5	ambient	293
3	3D CBCA(CO)NH	0.9 mM [U-100% 13C; U-100% 15N] Atu1219, 450 mM sodium chloride, 20 mM MES, 5 mM DTT	95% H2O/5% D2O	0.45	6.5	ambient	293
4	3D HNCACB	0.9 mM [U-100% 13C; U-100% 15N] Atu1219, 450 mM sodium chloride, 20 mM MES, 5 mM DTT	95% H2O/5% D2O	0.45	6.5	ambient	293
5	3D HBHA(CO)NH	0.9 mM [U-100% 13C; U-100% 15N] Atu1219, 450 mM sodium chloride, 20 mM MES, 5 mM DTT	95% H2O/5% D2O	0.45	6.5	ambient	293
6	3D C(CO)NH	0.9 mM [U-100% 13C; U-100% 15N] Atu1219, 450 mM sodium chloride, 20 mM MES, 5 mM DTT	95% H2O/5% D2O	0.45	6.5	ambient	293
7	3D HCCH-TOCSY	0.9 mM [U-100% 13C; U-100% 15N] Atu1219, 450 mM sodium chloride, 20 mM MES, 5 mM DTT	95% H2O/5% D2O	0.45	6.5	ambient	293
8	3D HNCO	0.9 mM [U-100% 13C; U-100% 15N] Atu1219, 450 mM sodium chloride, 20 mM MES, 5 mM DTT	95% H2O/5% D2O	0.45	6.5	ambient	293
9	3D 1H-15N NOESY	0.9 mM [U-100% 13C; U-100% 15N] Atu1219, 450 mM sodium chloride, 20 mM MES, 5 mM DTT	95% H2O/5% D2O	0.45	6.5	ambient	293
10	3D 1H-13C NOESY	0.9 mM [U-100% 13C; U-100% 15N] Atu1219, 450 mM sodium chloride, 20 mM MES, 5 mM DTT	95% H2O/5% D2O	0.45	6.5	ambient	293
11	4D 1H-13C-13C-1H HMQC-NOESY-HMQC	0.9 mM [U-100% 13C; U-100% 15N] Atu1219, 450 mM sodium chloride, 20 mM MES, 5 mM DTT	100% D2O	0.45	6.5	ambient	293

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Varian	INOVA	600
2	Varian	INOVA	750
3	Varian	UNITYPLUS	500

NMR Refinement
Method	Details	Software
simulated annealing		CNS

NMR Ensemble Information
Conformer Selection Criteria	lowest energy, fewest restraint violations, reasonable geometry
Conformers Calculated Total Number	40
Conformers Submitted Total Number	20
Representative Model	1 (no criteria used)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	refinement	CNS		Brunger, Adams, Clore, Gros, Nilges and Read
2	structure solution	X-PLOR NIH		Schwieters, Kuszewski, Tjandra and Clore
3	structure solution	AutoStructure		Huang, Tejero, Powers and Montelione
4	chemical shift assignment	Sparky		Goddard
5	processing	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
6	refinement	PSVS		Bhattacharya and Montelione
7	processing	Felix		Accelrys Software Inc.

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 R01GM157729.