Experiment: 2Z59

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	HNCACB, HNCA/HN(CO)CA	0.6mM MmRpn13 U-15N, 13C; U-70% 2H; 20mM phosphate buffer; 30mM NaCl; 3mM DTT; 90% H2O, 10% D2O	90% H2O/10% D2O		6.5	ambient	298
2	3D_15N-separated_NOESY	0.6mM MmRpn13 U-15N; U-50% 2H; 20mM phosphate buffer; 30mM NaCl; 3mM DTT; 90% H2O, 10% D2O	90% H2O/10% D2O		6.5	ambient	298
3	3D_15N-separated_NOESY	0.6mM MmRpn13 U-15N, 13C; U-70% 2H; 0.6mM ubiquitin; 20mM phosphate buffer; 30mM NaCl; 3mM DTT; 90% H2O, 10% D2O	90% H2O/10% D2O		6.5	ambient	298
4	HSQC titration	0.4mM MmRpn13 U-15N; 20mM phosphate buffer; 30mM NaCl; 3mM DTT; 90% H2O, 10% D2O	90% H2O/10% D2O		6.5	ambient	298
5	HSQC titration	0.4mM ubiquitin U-15N; 20mM phosphate buffer; 30mM NaCl; 3mM DTT; 90% H2O, 10% D2O	90% H2O/10% D2O		6.5	ambient	298
6	HSQC titration	0.4mM MmRpn13 U-13C; 20mM phosphate buffer; 30mM NaCl; 3mM DTT; 100% D2O	100% D2O		6.5	ambient	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Varian	INOVA	600
2	Varian	INOVA	800

NMR Refinement
Method	Details	Software
High Ambiguity Driven protein-protein DOCKing	The strctures are based on interaction data such as chemical shift perturbation data resulting from NMR titration experiments and intermolecular NOE.	NMRPipe

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	200
Conformers Submitted Total Number	10
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	processing	NMRPipe	2006	Frank Delaglio, Stephan Grzesiek, Guang Zhu, Geerten W. Vuister, John Pfeifer and Ad Bax
2	data analysis	XEASY	1996	Tai-he Xia and Christian Bartels
3	structure solution	HADDOCK	1.3	Cyril Dominguez, Rolf Boelens, Alexandre M.J.J.Bonvin
4	refinement	HADDOCK	1.3	Cyril Dominguez, Rolf Boelens, Alexandre M.J.J.Bonvin

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.