2JQ4

Complete resonance assignments and solution structure calculation of ATC2521 (NESG ID: AtT6) from Agrobacterium tumefaciens

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] ATC2521, 10 mM TRIS, 5 % glycerol, 1 mM Benzamidine, 300 mM sodium chloride, 0.01 % sodium azide	90% H2O/10% D2O	0.3	7.0	ambient	298
2	2D 1H-13C HSQC	1 mM [U-100% 13C; U-100% 15N] ATC2521, 10 mM TRIS, 5 % glycerol, 1 mM Benzamidine, 300 mM sodium chloride, 0.01 % sodium azide	90% H2O/10% D2O	0.3	7.0	ambient	298
3	3D CBCA(CO)NH	1 mM [U-100% 13C; U-100% 15N] ATC2521, 10 mM TRIS, 5 % glycerol, 1 mM Benzamidine, 300 mM sodium chloride, 0.01 % sodium azide	90% H2O/10% D2O	0.3	7.0	ambient	298
4	3D HNCO	1 mM [U-100% 13C; U-100% 15N] ATC2521, 10 mM TRIS, 5 % glycerol, 1 mM Benzamidine, 300 mM sodium chloride, 0.01 % sodium azide	90% H2O/10% D2O	0.3	7.0	ambient	298
5	3D HNCA	1 mM [U-100% 13C; U-100% 15N] ATC2521, 10 mM TRIS, 5 % glycerol, 1 mM Benzamidine, 300 mM sodium chloride, 0.01 % sodium azide	90% H2O/10% D2O	0.3	7.0	ambient	298
6	3D HBHA(CO)NH	1 mM [U-100% 13C; U-100% 15N] ATC2521, 10 mM TRIS, 5 % glycerol, 1 mM Benzamidine, 300 mM sodium chloride, 0.01 % sodium azide	90% H2O/10% D2O	0.3	7.0	ambient	298
7	3D C(CO)NH	1 mM [U-100% 13C; U-100% 15N] ATC2521, 10 mM TRIS, 5 % glycerol, 1 mM Benzamidine, 300 mM sodium chloride, 0.01 % sodium azide	90% H2O/10% D2O	0.3	7.0	ambient	298
8	3D H(CCO)NH	1 mM [U-100% 13C; U-100% 15N] ATC2521, 10 mM TRIS, 5 % glycerol, 1 mM Benzamidine, 300 mM sodium chloride, 0.01 % sodium azide	90% H2O/10% D2O	0.3	7.0	ambient	298
9	3D 1H-15N NOESY	1 mM [U-100% 13C; U-100% 15N] ATC2521, 10 mM TRIS, 5 % glycerol, 1 mM Benzamidine, 300 mM sodium chloride, 0.01 % sodium azide	90% H2O/10% D2O	0.3	7.0	ambient	298
10	3D 1H-13C NOESY	1 mM [U-100% 13C; U-100% 15N] ATC2521, 10 mM TRIS, 5 % glycerol, 1 mM Benzamidine, 300 mM sodium chloride, 0.01 % sodium azide	90% H2O/10% D2O	0.3	7.0	ambient	298
11	3D HCCH-TOCSY	1 mM [U-100% 13C; U-100% 15N] ATC2521, 10 mM TRIS, 5 % glycerol, 1 mM Benzamidine, 300 mM sodium chloride, 0.01 % sodium azide	100% D2O	0.3	7.0	ambient	298
12	3D 1H-13C NOESY	1 mM [U-100% 13C; U-100% 15N] ATC2521, 10 mM TRIS, 5 % glycerol, 1 mM Benzamidine, 300 mM sodium chloride, 0.01 % sodium azide	100% D2O	0.3	7.0	ambient	298
13	2D 1H-13C HSQC	1 mM [U-100% 13C; U-100% 15N] ATC2521, 10 mM TRIS, 5 % glycerol, 1 mM Benzamidine, 300 mM sodium chloride, 0.01 % sodium azide	100% D2O	0.3	7.0	ambient	298

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

NMR Refinement
Method	Details	Software
DGSA-distance geometry simulated annealing		TopSpin

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	collection	TopSpin		Bruker Biospin
2	processing	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
3	data analysis	Sparky		Goddard
4	peak picking	Sparky		Goddard
5	structure solution	CYANA		Guntert, Mumenthaler and Wuthrich
6	refinement	CNS		Brunger, Adams, Clore, Gros, Nilges and Read

RCSB PDB Core Operations are funded by the National Science Foundation (DBI-1832184), 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.