2MJ2

Structure of the dimerization domain of the human polyoma, JC virus agnoprotein is an amphipathic alpha-helix.

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-1H NOESY	0.5 mM AGNO, 70 v/v H2O, 30 v/v [U-100% 2H] TFE	water with 30% (v/v) TFE (Trifluoroethanol, CF3CH2OH)	no salts	3.0	ambient	293
2	2D 1H-1H TOCSY	0.5 mM AGNO, 70 v/v H2O, 30 v/v [U-100% 2H] TFE	water with 30% (v/v) TFE (Trifluoroethanol, CF3CH2OH)	no salts	3.0	ambient	293
3	2D DQF-COSY	0.5 mM AGNO, 70 v/v H2O, 30 v/v [U-100% 2H] TFE	water with 30% (v/v) TFE (Trifluoroethanol, CF3CH2OH)	no salts	3.0	ambient	293
4	2D 1H-1H NOESY	0.5 mM AGNO, 70 v/v H2O, 30 v/v [U-100% 2H] TFE	water with 30% (v/v) TFE (Trifluoroethanol, CF3CH2OH)	no salts	3.0	ambient	303
5	2D 1H-1H TOCSY	0.5 mM AGNO, 70 v/v H2O, 30 v/v [U-100% 2H] TFE	water with 30% (v/v) TFE (Trifluoroethanol, CF3CH2OH)	no salts	3.0	ambient	303
6	2D DQF-COSY	0.5 mM AGNO, 70 v/v H2O, 30 v/v [U-100% 2H] TFE	water with 30% (v/v) TFE (Trifluoroethanol, CF3CH2OH)	no salts	3.0	ambient	303
7	2D 1H-1H NOESY	0.5 mM AGNO, 70 v/v H2O, 30 v/v [U-100% 2H] TFE	water with 30% (v/v) TFE (Trifluoroethanol, CF3CH2OH)	no salts	3.0	ambient	313
8	2D 1H-1H TOCSY	0.5 mM AGNO, 70 v/v H2O, 30 v/v [U-100% 2H] TFE	water with 30% (v/v) TFE (Trifluoroethanol, CF3CH2OH)	no salts	3.0	ambient	313
9	2D DQF-COSY	0.5 mM AGNO, 70 v/v H2O, 30 v/v [U-100% 2H] TFE	water with 30% (v/v) TFE (Trifluoroethanol, CF3CH2OH)	no salts	3.0	ambient	313

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

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	200
Conformers Submitted Total Number	17
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	collection	TopSpin	1.3	Bruker Biospin
2	chemical shift assignment	CcpNmr Analysis	2.2.2	CCPN
3	data analysis	CcpNmr Analysis	2.2.2	CCPN
4	peak picking	CcpNmr Analysis	2.2.2	CCPN
5	geometry optimization	ARIA	2.3.1	Linge, O'Donoghue and Nilges
6	refinement	ARIA	2.3.1	Linge, O'Donoghue and Nilges
7	structure solution	ARIA	2.3.1	Linge, O'Donoghue and Nilges

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.