2LRR

Solution structure of the R3H domain from human Smubp-2 in complex with 2'-deoxyguanosine-5'-monophosphate

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-99% 15N] Smubp2_R3H, 5.5 mM 2'-DEOXYGUANOSINE-5'-MONOPHOSPHATE, 5 % [U-100% 2H] D2O, 10 mM sodium phosphate, 100 mM sodium chloride, 0.03 % sodium azide	95% H2O/5% D2O	0.12	6.3	ambient	298
2	2D 1H-1H TOCSY	0.9 mM [U-99% 15N] Smubp2_R3H, 5.5 mM 2'-DEOXYGUANOSINE-5'-MONOPHOSPHATE, 5 % [U-100% 2H] D2O, 10 mM sodium phosphate, 100 mM sodium chloride, 0.03 % sodium azide	95% H2O/5% D2O	0.12	6.3	ambient	298
3	2D 1H-1H NOESY	0.9 mM [U-99% 15N] Smubp2_R3H, 5.5 mM 2'-DEOXYGUANOSINE-5'-MONOPHOSPHATE, 5 % [U-100% 2H] D2O, 10 mM sodium phosphate, 100 mM sodium chloride, 0.03 % sodium azide	95% H2O/5% D2O	0.12	6.3	ambient	298
4	3D 1H-15N NOESY	0.9 mM [U-99% 15N] Smubp2_R3H, 5.5 mM 2'-DEOXYGUANOSINE-5'-MONOPHOSPHATE, 5 % [U-100% 2H] D2O, 10 mM sodium phosphate, 100 mM sodium chloride, 0.03 % sodium azide	95% H2O/5% D2O	0.12	6.3	ambient	298
5	3D HNHA	0.9 mM [U-99% 15N] Smubp2_R3H, 5.5 mM 2'-DEOXYGUANOSINE-5'-MONOPHOSPHATE, 5 % [U-100% 2H] D2O, 10 mM sodium phosphate, 100 mM sodium chloride, 0.03 % sodium azide	95% H2O/5% D2O	0.12	6.3	ambient	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Varian	INOVA	600

NMR Refinement
Method	Details	Software
torsion angle dynamics, simulated annealing		VnmrJ

NMR Ensemble Information
Conformer Selection Criteria	target function
Conformers Calculated Total Number	100
Conformers Submitted Total Number	20
Representative Model	1 (closest to the average)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	collection	VnmrJ	2.1b	Varian
2	processing	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
3	chemical shift assignment	XEASY		Bartels et al.
4	peak picking	XEASY		Bartels et al.
5	structure solution	CYANA	2.1	Guntert, Mumenthaler and Wuthrich
6	data analysis	CYANA	2.1	Guntert, Mumenthaler and Wuthrich
7	refinement	CNS		Brunger, Adams, Clore, Gros, Nilges and Read
8	refinement	CYANA	2.1	Guntert, Mumenthaler and Wuthrich

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.