Experiment: 2ND9

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC/HMQC	2.0 mM [U-100% 13C; U-100% 15N] MapZ_extra1, 50 mM Tris, 100 mM NaCl	95% H2O/5% D2O	0.1	7.5	1.0 atm	298
2	3D HN(CA)CO	2.0 mM [U-100% 13C; U-100% 15N] MapZ_extra1, 50 mM Tris, 100 mM NaCl	95% H2O/5% D2O	0.1	7.5	1.0 atm	298
3	3D HNCO	2.0 mM [U-100% 13C; U-100% 15N] MapZ_extra1, 50 mM Tris, 100 mM NaCl	95% H2O/5% D2O	0.1	7.5	1.0 atm	298
4	3D HNCACB	2.0 mM [U-100% 13C; U-100% 15N] MapZ_extra1, 50 mM Tris, 100 mM NaCl	95% H2O/5% D2O	0.1	7.5	1.0 atm	298
5	3D HN(COCA)CB	2.0 mM [U-100% 13C; U-100% 15N] MapZ_extra1, 50 mM Tris, 100 mM NaCl	95% H2O/5% D2O	0.1	7.5	1.0 atm	298
6	3D C(CO)NH	2.0 mM [U-100% 13C; U-100% 15N] MapZ_extra1, 50 mM Tris, 100 mM NaCl	95% H2O/5% D2O	0.1	7.5	1.0 atm	298
7	3D 1H-15N NOESY	2.0 mM [U-100% 13C; U-100% 15N] MapZ_extra1, 50 mM Tris, 100 mM NaCl	95% H2O/5% D2O	0.1	7.5	1.0 atm	298
8	3D H(CCO)NH	2.0 mM [U-100% 13C; U-100% 15N] MapZ_extra1, 50 mM Tris, 100 mM NaCl	95% H2O/5% D2O	0.1	7.5	1.0 atm	298
9	2D 1H-13C HSQC/HMQC	2.0 mM [U-100% 13C; U-100% 15N] MapZ_extra1, 50 mM Tris, 100 mM NaCl	95% H2O/5% D2O	0.1	7.5	1.0 atm	298
10	2D 1H-13C HSQC/HMQC	2.0 mM [U-100% 13C; U-100% 15N] MapZ_extra1, 50 mM Tris, 100 mM NaCl	95% H2O/5% D2O	0.1	7.5	1.0 atm	298
11	3D 1H-13C NOESY	2.0 mM [U-100% 13C; U-100% 15N] MapZ_extra1, 50 mM Tris, 100 mM NaCl	95% H2O/5% D2O	0.1	7.5	1.0 atm	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE	950
2	Bruker	AVANCE	850

NMR Refinement
Method	Details	Software
simulated annealing		ARIA

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	750
Conformers Submitted Total Number	20
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	structure calculation	ARIA	2.3.1	W. Rieping, M. Habeck, B. Bardiaux, A. Bernard, T.E. Malliavin and M. Nilges
2	refinement	CNS	1.1	A. Brunger, P. Adams, G. Clore, P. Gros, M. Nilges and R. Read
3	data analysis	CcpNmr Analysis	2.4	CCPN
4	data analysis	TALOS+	1	Y. Shen, F. Delaglio, G. Cornilescu and A. Bax
5	peak picking	Unio10'	2.0.2	T. Herrmann
6	spectrum processing	NMRPipe	any	F. Delaglio, S. Grzesiek,G.W. Vuister, G. Zhu, J. Pfeifer and A. Bax
7	refinement	CNS

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.