Experiment: 2JSS

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	1.0~1.2 mM [U-35%2H]/[U-100% 2H] H2A.Z-H2B/Chz1	90% H2O/10% D2O/100%D2O	200 mM KCl	6.0	ambient	308
2	2D 1H-1H NOESY	1.0~1.2 mM [U-100% 15N;U-100%2H]/[U-30%2H] H2A.Z-H2B/Chz1, 25 mM MES, 200 mM KCl, 1mM EDTA	90% H2O/10% D2O/100%D2O	200 mM KCl	6.0	ambient	308
3	3D CBCA(CO)NH	1.0~1.2 mM [U-100% 13C;U-30%2H]/[U-100% 2H] H2A.Z-H2B/Chz1, 25 mM MES, 200 mM KCl, 1mM EDTA	90% H2O/10% D2O/100%D2O	200 mM KCl	6.0	ambient	308
4	3D HNCACB	1.0~1.2 mM [U-13C; U-15N; U-2H]/[U-100% 2H] H2A.Z-H2B/Chz1, 25 mM MES, 200 mM KCl, 1mM EDTA	90% H2O/10% D2O/100%D2O	200 mM KCl	6.0	ambient	308
5	3D HNCO	1.0~1.2 mM [U-100% 15N;U-30%2H]/[U-100% 2H] H2A.Z-H2B/Chz1, 25 mM MES, 200 mM KCl, 1mM EDTA	90% H2O/10% D2O/100%D2O	200 mM KCl	6.0	ambient	308
6	3D HNCA	1.0~1.2 mM [U-100% 13C;U-35%2H]/[U-100% 2H] H2A.Z-H2B/Chz1, 25 mM MES, 200 mM KCl, 1mM EDTA	90% H2O/10% D2O/100%D2O	200 mM KCl	6.0	ambient	308
7	3D HN(CO)CA	1.0~1.2 mM [U-100% 15N;U-100%2H]/[U-30%2H] H2A.Z-H2B/Chz1, 25 mM MES, 200 mM KCl, 1mM EDTA	90% H2O/10% D2O/100%D2O	200 mM KCl	6.0	ambient	308
8	3D H(CCO)NH	1.0~1.2 mM [U-100% 13C;U-35%2H]/[U-100% 2H] Chz1/H2A.Z-H2B, 25 mM MES, 200 mM KCl, 1mM EDTA	90% H2O/10% D2O/100%D2O	200 mM KCl	6.0	ambient	308
9	3D HCCH-TOCSY	1.0~1.2 mM [U-100% 15N;U-30%2H]/[U-100% 2H] Chz1/H2A.Z-H2B, 25 mM MES, 200 mM KCl, 1mM EDTA	90% H2O/10% D2O/100%D2O	200 mM KCl	6.0	ambient	308
10	3D HBHA(CO)NH	1.0~1.2 mM [U-100% 13C;U-35%2H]/[U-100% 2H] Chz1/H2A.Z-H2B, 25 mM MES, 200 mM KCl, 1mM EDTA	90% H2O/10% D2O/100%D2O	200 mM KCl	6.0	ambient	308
11	3D HNHA	1.0~1.2 mM [U-100%15N;U-100% 2H] Chz1/H2a.Z-H2B, 25 mM MES, 200 mM KCl, 1mM EDTA	90% H2O/10% D2O/100%D2O	200 mM KCl	6.0	ambient	308
12	3D HNCANNH	1.0~1.2 mM [U-100% 13C; U-100% 15N;U-100%2H] H2A.Z-H2B/Chz1, 25 mM MES, 200 mM KCl, 1mM EDTA	90% H2O/10% D2O/100%D2O	200 mM KCl	6.0	ambient	308
13	3D TOCSY-HSQC	1.0~1.2 mM [U-10% 13C; U-100% 15N]/[U-100% 2H] Chz1/H2A.Z-H2B, 25 mM MES, 200 mM KCl, 1mM EDTA	90% H2O/10% D2O/100%D2O	200 mM KCl	6.0	ambient	308
14	3D 1H-15N NOESY	1.0~1.2 mM [U-35%2H]/[U-100% 2H] H2A.Z-H2B/Chz1	90% H2O/10% D2O/100%D2O	200 mM KCl	6.0	ambient	308
15	3D 1H-13C NOESY	1.0~1.2 mM [U-35%2H]/[U-100% 2H] H2A.Z-H2B/Chz1	90% H2O/10% D2O/100%D2O	200 mM KCl	6.0	ambient	308

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE	500
2	Bruker	DRX	700

NMR Refinement
Method	Details	Software
torsion angle dynamics, simulated annealing, molecular dynamics		X-PLOR NIH

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy and no violations
Conformers Calculated Total Number	50
Conformers Submitted Total Number	10
Representative Model	1 (closest to the average)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	nmr data process and analysis	NMRView	5.0.4	Johnson, One Moon Scientific
2	chemical shift assignment	NMRView	5.0.4	Johnson, One Moon Scientific
3	peak picking	NMRView	5.0.4	Johnson, One Moon Scientific
4	structure solution	X-PLOR NIH	2.16	Schwieters, Kuszewski, Tjandra and Clore
5	refinement	X-PLOR NIH	2.16	Schwieters, Kuszewski, Tjandra and Clore
6	data analysis	NMRPipe	2004	Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
7	chemical shift assignment	NMRPipe	2004	Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
8	processing	NMRPipe	2004	Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
9	chemical shift assignment	PIPP	4.3.3	Garrett
10	peak picking	PIPP	4.3.3	Garrett
11	data analysis	TALOS	2004	Cornilescu, Delaglio and Bax
12	structure 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.