Experiment: 2M41

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	3D 1H-15N NOESY	0.5 mM [U-100% 15N] Ataxin-1 AXH domain, 0.6 mM CIC polypeptide	90% H2O/10% D2O	20	6.8	ambient	310
2	3D 1H-15N TOCSY	0.5 mM [U-100% 15N] Ataxin-1 AXH domain, 0.6 mM CIC polypeptide	90% H2O/10% D2O	20	6.8	ambient	310
3	3D 1H-13C NOESY	0.5 mM [U-100% 13C; U-100% 15N] Ataxin-1 AXH domain, 0.6 mM CIC polypeptide	90% H2O/10% D2O	20	6.8	ambient	310
4	3D HCCH-TOCSY	0.5 mM [U-100% 13C; U-100% 15N] Ataxin-1 AXH domain, 0.6 mM CIC polypeptide	90% H2O/10% D2O	20	6.8	ambient	310
5	3D CBCA(CO)NH	0.5 mM [U-100% 13C; U-100% 15N] Ataxin-1 AXH domain, 0.6 mM CIC polypeptide	90% H2O/10% D2O	20	6.8	ambient	310
6	3D HNCA	0.5 mM [U-100% 13C; U-100% 15N] Ataxin-1 AXH domain, 0.6 mM CIC polypeptide	90% H2O/10% D2O	20	6.8	ambient	310
7	3D HNCO	0.5 mM [U-100% 13C; U-100% 15N] Ataxin-1 AXH domain, 0.6 mM CIC polypeptide	90% H2O/10% D2O	20	6.8	ambient	310
8	3D 15N-13C-filtered, 15N-13C-edited NOESY	0.5 mM [U-100% 13C; U-100% 15N] Ataxin-1 AXH domain, 0.6 mM CIC polypeptide	90% H2O/10% D2O	20	6.8	ambient	310
9	2D 15N-13C-rejected NOESY	0.5 mM [U-100% 13C; U-100% 15N] Ataxin-1 AXH domain, 0.6 mM CIC polypeptide	90% H2O/10% D2O	20	6.8	ambient	310
10	3D C(CO)NH	0.5 mM [U-100% 13C; U-100% 15N] Ataxin-1 AXH domain, 0.6 mM CIC polypeptide	90% H2O/10% D2O	20	6.8	ambient	310
11	3D HNCACB	0.5 mM [U-100% 13C; U-100% 15N] Ataxin-1 AXH domain, 0.6 mM CIC polypeptide	90% H2O/10% D2O	20	6.8	ambient	310

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Varian	INOVA	800
2	Bruker	AVANCE	700
3	Bruker	AVANCE	600
4	Varian	INOVA	600

NMR Refinement
Method	Details	Software
simulated annealing		ARIA

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	200
Conformers Submitted Total Number	15
Representative Model	1 (closest to the average)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	automated noes assignment	ARIA	2.3	Linge, O'Donoghue and Nilges
2	structure solution	ARIA	2.3	Linge, O'Donoghue and Nilges
3	refinement	ARIA	2.3	Linge, O'Donoghue and Nilges
4	data analysis	XEASY		Bartels et al.
5	peak picking	XEASY		Bartels et al.
6	processing	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
7	processing	NMRDraw		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax

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.