Experiment: 6E83

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
10	3D HNCA	4 mM [U-13C; U-15N] ZZ domain of ZZZ3, 100 mM sodium chloride, 20 mM TRIS, 7 % [U-99% 2H] D2O	90% H2O/10% D2O	0.1 M	7	1 atm	298	Varian INOVA 600
11	3D CBCA(CO)NH	4 mM [U-13C; U-15N] ZZ domain of ZZZ3, 100 mM sodium chloride, 20 mM TRIS, 7 % [U-99% 2H] D2O	90% H2O/10% D2O	0.1 M	7	1 atm	298	Varian INOVA 600
12	3D HBHA(CO)NH	4 mM [U-13C; U-15N] ZZ domain of ZZZ3, 100 mM sodium chloride, 20 mM TRIS, 7 % [U-99% 2H] D2O	90% H2O/10% D2O	0.1 M	7	1 atm	298	Varian INOVA 600
13	3D HCCH-TOCSY	4 mM [U-13C; U-15N] ZZ domain of ZZZ3, 100 mM sodium chloride, 20 mM TRIS, 7 % [U-99% 2H] D2O	90% H2O/10% D2O	0.1 M	7	1 atm	298	Varian INOVA 600
14	3D HNCACB	4 mM [U-13C; U-15N] ZZ domain of ZZZ3, 100 mM sodium chloride, 20 mM TRIS, 7 % [U-99% 2H] D2O	90% H2O/10% D2O	0.1 M	7	1 atm	298	Varian INOVA 600
1	3D CBCA(CO)NH	2 mM [U-13C; U-15N] ZZ domain of ZZZ3, 10 mM Histone H3, 100 mM sodium chloride, 20 mM TRIS, 7 % [U-99% 2H] D2O	90% H2O/10% D2O	0.1 M	7	1 atm	298	Varian INOVA 600
6	3D HBHA(CO)NH	2 mM [U-13C; U-15N] ZZ domain of ZZZ3, 10 mM Histone H3, 100 mM sodium chloride, 20 mM TRIS, 7 % [U-99% 2H] D2O	90% H2O/10% D2O	0.1 M	7	1 atm	298	Varian INOVA 600
8	3D HCCH-TOCSY	2 mM [U-13C; U-15N] ZZ domain of ZZZ3, 10 mM Histone H3, 100 mM sodium chloride, 20 mM TRIS, 7 % [U-99% 2H] D2O	90% H2O/10% D2O	0.1 M	7	1 atm	298	Varian INOVA 600
9	2D 1H-1H TOCSY	2 mM [U-13C; U-15N] ZZ domain of ZZZ3, 10 mM Histone H3, 100 mM sodium chloride, 20 mM TRIS, 7 % [U-99% 2H] D2O	90% H2O/10% D2O	0.1 M	7	1 atm	298	Varian INOVA 600
2	3D 1H-13C NOESY aliphatic	2 mM [U-13C; U-15N] ZZ domain of ZZZ3, 10 mM Histone H3, 100 mM sodium chloride, 20 mM TRIS, 7 % [U-99% 2H] D2O	90% H2O/10% D2O	0.1 M	7	1 atm	298	Varian INOVA 900
7	3D 1H-15N NOESY	2 mM [U-13C; U-15N] ZZ domain of ZZZ3, 10 mM Histone H3, 100 mM sodium chloride, 20 mM TRIS, 7 % [U-99% 2H] D2O	90% H2O/10% D2O	0.1 M	7	1 atm	298	Varian INOVA 900
3	3D filtered 1H-13C NOESY aliphatic	2 mM [U-13C; U-15N] ZZ domain of ZZZ3, 10 mM Histone H3, 100 mM sodium chloride, 20 mM TRIS, 7 % [U-99% 2H] D2O	90% H2O/10% D2O	0.1 M	7	1 atm	298	Varian INOVA 900
4	3D filtered 1H-15N NOESY	2 mM [U-13C; U-15N] ZZ domain of ZZZ3, 10 mM Histone H3, 100 mM sodium chloride, 20 mM TRIS, 7 % [U-99% 2H] D2O	90% H2O/10% D2O	0.1 M	7	1 atm	298	Varian INOVA 900

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Varian	INOVA	900
2	Varian	INOVA	600

NMR Refinement
Method	Details	Software
simulated annealing		AMBER

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	100
Conformers Submitted Total Number	20
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	collection	VNMR		Varian
2	processing	NMRDraw		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
3	chemical shift assignment	Analysis		CCPN
4	structure calculation	X-PLOR NIH		Schwieters, Kuszewski, Tjandra and Clore
5	refinement	AMBER		D.A. Case, I.Y. Ben-Shalom, S.R. Brozell, D.S. Cerutti, T.E. Cheatham, III, V.W.D. Cruzeiro, T.A. Darden, R.E. Duke, D. Ghoreishi, M.K. Gilson, H. Gohlke, A.W. Goetz, D. Greene, R Harris, N. Homeyer, S. Izadi, A. Kovalenko, T. Kurtzman, T.S. Lee, S. LeGrand, P. Li, C. Lin, J. Liu, T. Luchko, R. Luo, D.J. Mermelstein, K.M. Merz, Y. Miao, G. Monard, C. Nguyen, H. Nguyen, I. Omelyan, A. Onufriev, F. Pan, R. Qi, D.R. Roe, A. Roitberg, C. Sagui, S. Schott-Verdugo, J. Shen, C.L. Simmerling, J. Smith, R. Salomon-Ferrer, J. Swails, R.C. Walker, J. Wang, H. Wei, R.M. Wolf, X. Wu, L. Xiao, D.M. York and P.A. Kollman

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.