6E83
Solution structure of ZZZ3 ZZ domain in complex with histone H3 tail
SOLUTION NMR
NMR Experiment | ||||||||
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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 | |||
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Spectrometer | Manufacturer | Model | Field Strength |
1 | Varian | INOVA | 900 |
2 | Varian | INOVA | 600 |
NMR Refinement | ||
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Method | Details | Software |
simulated annealing | Amber |
NMR Ensemble Information | |
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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 | ||||
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# | 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 |