2K54 | pdb_00002k54

Solution NMR structure of protein Atu0742 from Agrobacterium Tumefaciens. Northeast Structural Genomics Consortium (NESG0) target AtT8. Ontario Center for Structural Proteomics target ATC0727 .

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	3D HNCO	0.5 mM [U-13C; U-15N] Atu0742, 10 mM mops, 450 mM potassium chloride, 10 uM ZnSO4, 10 mM DTT, 0.01 % NaN3, 10 mM benzamidine	90% H2O/10% D2O	450	6.5	ambient	298
2	3D HNCA	0.5 mM [U-13C; U-15N] Atu0742, 10 mM mops, 450 mM potassium chloride, 10 uM ZnSO4, 10 mM DTT, 0.01 % NaN3, 10 mM benzamidine	90% H2O/10% D2O	450	6.5	ambient	298
3	3D CBCA(CO)NH	0.5 mM [U-13C; U-15N] Atu0742, 10 mM mops, 450 mM potassium chloride, 10 uM ZnSO4, 10 mM DTT, 0.01 % NaN3, 10 mM benzamidine	90% H2O/10% D2O	450	6.5	ambient	298
4	3D HBHA(CO)NH	0.5 mM [U-13C; U-15N] Atu0742, 10 mM mops, 450 mM potassium chloride, 10 uM ZnSO4, 10 mM DTT, 0.01 % NaN3, 10 mM benzamidine	90% H2O/10% D2O	450	6.5	ambient	298
5	3D 1H-15N NOESY	0.5 mM [U-13C; U-15N] Atu0742, 10 mM mops, 450 mM potassium chloride, 10 uM ZnSO4, 10 mM DTT, 0.01 % NaN3, 10 mM benzamidine	90% H2O/10% D2O	450	6.5	ambient	298
6	3D HCCH-TOCSY	0.5 mM [U-13C; U-15N] Atu0742, 10 mM mops, 450 mM potassium chloride, 10 uM ZnSO4, 10 mM DTT, 0.01 % NaN3, 10 mM benzamidine	90% H2O/10% D2O	450	6.5	ambient	298
7	3D HCCH-TOCSY	0.5 mM [U-13C; U-15N] Atu0742, 10 mM mops, 450 mM potassium chloride, 10 uM ZnSO4, 10 mM DTT, 0.01 % NaN3, 10 mM benzamidine	90% H2O/10% D2O	450	6.5	ambient	298
8	3D 1H-13C NOESY	0.5 mM [U-13C; U-15N] Atu0742, 10 mM mops, 450 mM potassium chloride, 10 uM ZnSO4, 10 mM DTT, 0.01 % NaN3, 10 mM benzamidine	90% H2O/10% D2O	450	6.5	ambient	298
9	3D 1H-13C_arom NOESY	0.5 mM [U-13C; U-15N] Atu0742, 10 mM mops, 450 mM potassium chloride, 10 uM ZnSO4, 10 mM DTT, 0.01 % NaN3, 10 mM benzamidine	90% H2O/10% D2O	450	6.5	ambient	298
10	2D 1H-13C HSQC	0.5 mM [U-13C; U-15N] Atu0742, 10 mM mops, 450 mM potassium chloride, 10 uM ZnSO4, 10 mM DTT, 0.01 % NaN3, 10 mM benzamidine	90% H2O/10% D2O	450	6.5	ambient	298

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

NMR Refinement
Method	Details	Software
simulated annealing		NMRPipe

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	processing	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
2	peak picking	Sparky		Goddard
3	chemical shift assignment	FMC		Lemak, Steren, Arrowsmith,Llinas
4	data analysis	TALOS		Cornilescu, Delaglio and Bax
5	structure solution	CYANA		Guntert, Mumenthaler and Wuthrich
6	refinement	CNSSOLVE		Brunger, Adams, Clore, Gros, Nilges and Read

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.