2RNN

Solution Structure of the N-terminal SAP Domain of SUMO E3 Ligases from Saccharomyces cerevisiae

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	0.55 mM [U-15N] Siz1, 20 mM potassium phosphate, 300 mM sodium chloride, 3 mM DTT	92% H2O/8% D2O		6.1	ambient	283
2	3D 1H-15N NOESY	0.55 mM [U-15N] Siz1, 20 mM potassium phosphate, 300 mM sodium chloride, 3 mM DTT	92% H2O/8% D2O		6.1	ambient	283
3	2D 1H-15N HSQC	0.6 mM [U-13C; U-15N] Siz1, 20 mM potassium phosphate, 300 mM sodium chloride, 3 mM DTT	92% H2O/8% D2O		6.1	ambient	283
4	3D HNCO	0.6 mM [U-13C; U-15N] Siz1, 20 mM potassium phosphate, 300 mM sodium chloride, 3 mM DTT	92% H2O/8% D2O		6.1	ambient	283
5	3D HNCA	0.6 mM [U-13C; U-15N] Siz1, 20 mM potassium phosphate, 300 mM sodium chloride, 3 mM DTT	92% H2O/8% D2O		6.1	ambient	283
6	3D CBCA(CO)NH	0.6 mM [U-13C; U-15N] Siz1, 20 mM potassium phosphate, 300 mM sodium chloride, 3 mM DTT	92% H2O/8% D2O		6.1	ambient	283
7	3D 13C-edited 1H-15N NOESY	0.6 mM [U-13C; U-15N] Siz1, 20 mM potassium phosphate, 300 mM sodium chloride, 3 mM DTT	92% H2O/8% D2O		6.1	ambient	283
8	2D 1H-13C HSQC	0.69 mM [U-13C; U-15N] Siz1, 20 mM potassium phosphate, 300 mM sodium chloride, 3 mM DTT	100% D2O		6.1	ambient	283
9	3D HCCH-TOCSY	0.69 mM [U-13C; U-15N] Siz1, 20 mM potassium phosphate, 300 mM sodium chloride, 3 mM DTT	100% D2O		6.1	ambient	283
10	4D 1H-13C NOESY	0.69 mM [U-13C; U-15N] Siz1, 20 mM potassium phosphate, 300 mM sodium chloride, 3 mM DTT	100% D2O		6.1	ambient	283

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	DMX	750

NMR Refinement
Method	Details	Software
torsion angle dynamics		XwinNMR

NMR Ensemble Information
Conformer Selection Criteria	structures with the least restraint violations
Conformers Calculated Total Number	100
Conformers Submitted Total Number	20
Representative Model	1 (fewest violations)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	collection	XwinNMR	3.1	Bruker Biospin
2	processing	NMRPipe	released at Feb 10, 2006	Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
3	data analysis	TALOS	2003.027.13.05	Cornilescu, Delaglio and Bax
4	peak picking	Sparky	3.113	Goddard
5	chemical shift assignment	Sparky	3.113	Goddard
6	peak picking	PIPP	4.3.6	Garrett
7	chemical shift assignment	PIPP	4.3.6	Garrett
8	structure solution	CYANA	2.1	Guntert, Mumenthaler and Wuthrich
9	refinement	CYANA	2.1	Guntert, Mumenthaler and Wuthrich
10	data analysis	AQUA	3.2	Rullmann, Doreleijers and Kaptein
11	data analysis	ProcheckNMR	3.5.4	Laskowski and MacArthur

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.